Numerical investigation of power conversion efficiency of sustainable perovskite solar cells

Ci a ion: Bhojak, V.; Jain, P.K.; Bha ia, D.; Da ga , S.K.; Jasinski, M.; Gono, R.; Leonowicz, Z. Nume ical In es iga ion o Powe Con e sion E iciency o Sus ainable Pe o ski e Sola Cells. Elec onics 2023,12, 1762. h ps://doi.o g/10.3390/ elec onics12081762 Academic Edi o s: Fa es M’zoughi, Izaskun Ga ido, Ai o J. Ga ido and F édé ique Duc oque Recei ed: 6 Janua y 2023 Re ised: 15 Feb ua y 2023 Accep ed: 4 Ap il 2023 Published: 7 Ap il 2023 Copy igh : © 2023 by he au ho s. Licensee MDPI, Basel, Swi ze land. This a icle is an open access a icle dis ibu ed unde he e ms and condi ions o he C ea i e Commons A ibu ion (CC BY) license (h ps:// c ea i ecommons.o g/licenses/by/ 4.0/). elec onics A icle Nume ical In es iga ion o Powe Con e sion E iciency o Sus ainable Pe o ski e Sola Cells Vi ek Bhojak 1,2,*, P a een K. Jain 1, Deepak Bha ia 3, Shashi Kan Da ga 4,* , Michał Jasinski 5,6,* , Radomi Gono 5,6 and Zbigniew Leonowicz 5,6 1Swami Kesh anand Ins i u e o Technology, Managemen & G amo han, Jaipu 302017, Rajas han, India 2Anand In e na ional College o Enginee ing, Jaipu 303012, Rajas han, India 3Depa men o Elec onics and Communica ion Enginee ing, Rajas han Technical Uni e si y, Ko a 324010, Rajas han, India 4Kalasalingam Academy o Resea ch and Educa ion, S i illipu hu 626126, Tamil Nadu, India 5Depa men o Elec ical Enginee ing Fundamen als, Facul y o Elec ical Enginee ing, W oclaw Uni e si y o Science and Technology, 50-370 W oclaw, Poland 6Depa men o Elec ical Powe Enginee ing, Facul y o Elec ical Enginee ing and Compu e Science, VSB-Technical Uni e si y o Os a a, 708-00 Os a a, Czech Republic *Co espondence: [email p o ec ed] (V.B.); [email p o ec ed]g (S.K.D.); michal.jasinski@pw .edu.pl (M.J.) Abs ac : Pe o ski e sola cells ha e been esea ched o high e iciency only in he las ew yea s. These cells could o e an e iciency inc ease o abou 3% o mo e han 15%. Howe e , lead-based pe o ski e ma e ials a e e y ha m ul o he en i onmen . So, i is impe a i e o ind lead- ee ma e ials and use hem in designing sola cells. This esea ch in es iga es he po en ial o using a lead- ee double-pe o ski e ma e ial, La 2 NiMnO 6 , as an abso bing laye in pe o ski e sola cells o enhance powe con e sion e iciency (PCE). Gi en he u gen need o en i onmen ally iendly ene gy sou ces, he s udy add esses he p oblem o de eloping al e na i e ma e ials o eplace lead-based pe o ski e ma e ials. Compa ed o single-pe o ski e ma e ials, double pe o ski es o e se e al ad an ages, such as imp o ed s abili y, highe e iciency, and b oade abso p ion spec a. In his esea ch wo k, we ha e simula ed and analyzed a double-pe o ski e La 2 NiMnO 6 as an abso bing ma e ial in a a ie y o elec on anspo laye s (ETLs) and hole anspo laye s (HTLs) o maximize he capaci y o high-e iciency powe con e sion (PCE). I has been obse ed ha o a pe o ski e sola cells wi h La 2 NiMnO 6 abso bing laye , C 60 and Cu 2 O p o ide good ETLs and HTLs, espec i ely. The e o e, he achie ed powe con e sion e iciency (PCE) is imp o ed. The s udy demons a es ha La 2 NiMnO 6 , as a lead- ee double-pe o ski e ma e ial can se e as an e ec i e abso bing laye in pe o ski e sola cells. The indings o his s udy con ibu e o he g owing body o esea ch on de eloping high-e iciency, eco- iendly pe o ski e sola cell echnologies and ha e impo an implica ions o he ad ancemen o enewable ene gy p oduc ion. Keywo ds: pe o ski e sola cell; powe con e sion e iciency; ma e ial op imiza ion; LMNO 1. In oduc ion Sola powe has ecei ed a signi ican amoun o a en ion om esea che s in ecen yea s because i is one o he mos impo an enewable ene gy sou ces ha ha e he po en ial o sa is y he g owing ene gy demands on he plane . A high abso p ion coe icien , low exci a ion–binding ene gy, an adjus able op ical bankgap, comp ehensi e cha ge ca ie mobili y, and low- empe a u e manu ac u ing echnology a e he p ima y equi emen s o an excellen sola cell [ 1 ]. Recen esea ch has shown ha pe o ski e ma e ials ha e made signi ican ad ancemen s and become a c ucial componen in de eloping e icien sola cell echnology [ 2 ]. The esea ch o pe o ski e ma e ials began wi h he in es iga ion o calcium i anium oxide, he mine al o p ima y in e es . The e m “pe o ski e” e e s o Elec onics 2023,12, 1762. h ps://doi.o g/10.3390/elec onics12081762 h ps://www.mdpi.com/jou nal/elec onics Elec onics 2023,12, 1762 2 o 14 any chemical subs ance wi h he same c ys alline s uc u e as calcium i anium oxide. The c ys alline s uc u e o pe o ski e is depic ed in Figu e 1. The Pe o ski e compounds ha e he chemical o mula ABX3, whe e A and B bo h ep esen ca ions and X ep esen s an anion ha binds o bo h ca ions. Acco ding o esea ch conduc ed in he pas [ 3 ], he powe con e sion e iciency (PCE) o sola cell de ices cons uc ed om lead-based pe o ski e ma e ials has he po en ial o each as high as 25.2%. Pe o ski e sola cells a e highly oxic and pose a se ious heal h isk [ 4 ]. The challenge o lead poisoning mus be o e come be o e comme cializing hese cells. In addi ion, de ice s abili y and e icien and cos -e ec i e p oduc ion me hods a e c i ical ac o s. In es iga ions in o he e ec s o ain on PSC modules ha e aised conce ns abou lead and in con amina ion and human heal h. These s udies ha e shown ha ainwa e can con amina e pho o ol aic sola cell modules wi h lead and in. Elec onics 2023, 12, x FOR PEER REVIEW 2 o 13 eloping e icien sola cell echnology [2]. The esea ch o pe o ski e ma e ials began wi h he in es iga ion o calcium i anium oxide, he mine al o p ima y in e es . The e m “pe o ski e” e e s o any chemical subs ance wi h he same c ys alline s uc u e as calcium i anium oxide. The c ys alline s uc u e o pe o ski e is depic ed in Figu e 1. The Pe o ski e compounds ha e he chemical o mula ABX3, whe e A and B bo h ep- esen ca ions and X ep esen s an anion ha binds o bo h ca ions. Acco ding o esea ch conduc ed in he pas [3], he powe con e sion e iciency (PCE) o sola cell de ices cons uc ed om lead-based pe o ski e ma e ials has he po en ial o each as high as 25.2%. Pe o ski e sola cells a e highly oxic and pose a se ious heal h isk [4]. The chal- lenge o lead poisoning mus be o e come be o e comme cializing hese cells. In addi- ion, de ice s abili y and e icien and cos -e ec i e p oduc ion me hods a e c i ical ac- o s. In es iga ions in o he e ec s o ain on PSC modules ha e aised conce ns abou lead and in con amina ion and human heal h. These s udies ha e shown ha ainwa e can con amina e pho o ol aic sola cell modules wi h lead and in. Long- e m exposu e o lead can cause anemia, pa alysis, and kidney and b ain damage. E en low le els o lead exposu e can be a al a high concen a ions, making i a signi ican isk especially o p egnan women and de eloping e uses. Lead can c oss he placen al ba ie , pu ing he g owing e us a isk. In addi ion, in an s exposed o lead may expe ience ha m o hei men al de elopmen . Lead exposu e also inc eases he isk o ca dio ascula disease, hype ension, and kidney disease and lowe s e ili y in lead-exposed indi iduals. Figu e 1. S uc u e o pe o ski e [5]. Based on he ma e ial cha ac e is ics, he sola cell de elopmen s can be ca ego ized in h ee gene a ions as depic ed in Figu e 2. The Pe o ski e sola cells ha e en e ed hei hi d gene a ion since hei in oduc ion, ep esen ing a ype o hin- ilm pho o ol aic echnology. Depending on he con ex , PSCs can be de eloped as single-junc ion cells o andem cells wi h mul iple junc ions. Pe o ski es possess ad an ageous physical, me- chanical, and op oelec onic p ope ies, making hem well sui ed o pho o ol aic (PV) applica ions. Resea che s ha e combined i s -p inciples calcula ion and densi y unc- ional heo y o in es iga e hese p ope ies. Howe e , he ac i e componen in adi- ional pe o ski e sola cells, which combines o ganic and ino ganic halides, su e s om wo signi ican d awbacks. Fi s , he elemen lead (Pb) is ha m ul o he en i onmen . Second, he o ganic ca ions in hese ma e ials lead o ins abili y, sho ening he shel li e o he pe o ski e molecule. To p o ide he inc eased powe con e sion e iciency and a ious pho o ol aic p ope ies necessa y o sola cell de ices, lead- ee ma e ials ha e been he subjec o a a ie y o heo e ical and expe imen al s udies. In o de o eplace lead, pe o ski e sola cells based on ino ganic halide pe o ski es (such as sil e , in, bismu h, and coppe ) a e Figu e 1. S uc u e o pe o ski e [5]. Long- e m exposu e o lead can cause anemia, pa alysis, and kidney and b ain dam- age. E en low le els o lead exposu e can be a al a high concen a ions, making i a signi ican isk especially o p egnan women and de eloping e uses. Lead can c oss he placen al ba ie , pu ing he g owing e us a isk. In addi ion, in an s exposed o lead may expe ience ha m o hei men al de elopmen . Lead exposu e also inc eases he isk o ca dio ascula disease, hype ension, and kidney disease and lowe s e ili y in lead-exposed indi iduals. Based on he ma e ial cha ac e is ics, he sola cell de elopmen s can be ca ego ized in h ee gene a ions as depic ed in Figu e 2. The Pe o ski e sola cells ha e en e ed hei hi d gene a ion since hei in oduc ion, ep esen ing a ype o hin- ilm pho o ol aic echnology. Depending on he con ex , PSCs can be de eloped as single-junc ion cells o andem cells wi h mul iple junc ions. Pe o ski es possess ad an ageous physical, me- chanical, and op oelec onic p ope ies, making hem well sui ed o pho o ol aic (PV) applica ions. Resea che s ha e combined i s -p inciples calcula ion and densi y unc- Elec onics 2023,12, 1762 3 o 14 ional heo y o in es iga e hese p ope ies. Howe e , he ac i e componen in adi ional pe o ski e sola cells, which combines o ganic and ino ganic halides, su e s om wo signi ican d awbacks. Fi s , he elemen lead (Pb) is ha m ul o he en i onmen . Second, he o ganic ca ions in hese ma e ials lead o ins abili y, sho ening he shel li e o he pe o ski e molecule. Elec onics 2023, 12, x FOR PEER REVIEW 3 o 13 in es iga ed, bu hese de ices ha e a bankgap g ea e han 2 eV, which makes hem unsui able o use in pho o ol aic applica ions. Recen esea ch ha e demons a ed ha hyb id coupling can p o ide be e pe o mance in e ms o ou pu powe and sensi i i y in compa ison o he linea summing o he pe o mances o indi idual componen s. Addi ionally, hyb idiza ion enables he de ice as a whole o be adap ed o a ious wo king si ua ions, ee om he limi s ha would o he wise be imposed by he indi- idual unc ioning p ocesses. The e m “hyb id bio-nanogene a o s” will hence o h e- e o hyb id sys ems ha ely on piezoelec ic and iboelec ic de ices, a e based on biocompa ible ma e ials, and a e in ended o he collec ion o clean ene gy om he su ounding en i onmen and o use in biomedical applica ions (HBNGs). The e a e h ee ypes o nanogene a o s—ene gy ha es ing, wea able bioelec onics, and im- plan able bioelec onics—in e ms o hei lexibili y, ou pu ol age, ou pu cu en , ou pu powe densi y, li e ime and eliabili y, ease o minia u iza ion, low- equency ope a ion, high- equency ope a ion, and biocompa ibili y [6–8]. Se e al esea ch s udies ha e examined he p ope ies o pe o ski e ma e ials, including low open-ci cui ol age o Sn2+ ca ion, ins abili y upon oxida ion o Ge2+ ca ion, poo cha ge anspo capabil- i y o bismu h, low open-ci cui ol age o Sb, and weak pho o ol aic quali ies o Cu, among o he s [9]. In addi ion, ecen esea ch has ocused on a pa icula class o pe - o ski e ma e ials known as double pe o ski es, which ha e ecei ed signi ican a en ion due o hei unique p ope ies and po en ial applica ions. Figu e 2. Gene a ions o sola cells. Following he uni e sal o mula ABO3, double-pe o ski e s uc u es can be p o- duced, each o which possesses a unique combina ion o magne ic p ope ies. A dou- ble-pe o ski e s uc u e is p oduced when one B’ ca ion eplaces hal o he o he ca ions a he B si e, and ock sal (NaCl) o de ing is achie ed. The subs i u ion o one B o B’ in he o mula o A2B2O6 inc eases he pe o ski e s uc u e’s o iginal uni by a ac o o 2. In addi ion o he lexibili y and deg ees o eedom o e ed by simple pe o ski e s uc- u es wi h one A ca ion si e and one B ca ion si e, a g ea deal o esea ch has been done on double-pe o ski e compounds wi h wo di e en ansi ion me al (TM) elemen s a B si es (B, B’) and e en wo di e en a e ea h and alkaline ea h elemen s a A si es. These compounds ha e been he subjec o much a en ion in ecen yea s. The A si e can also be occupied by wo di e en ypes o ca ions a he A si e, esul ing in a pe o ski e wi h he o mula AA’BB’O6, e e ed o as bo h doubly o de ed pe o ski e and double-double pe o ski e. App oxima ely 1000 di e en double-pe o ski e compounds ha e been syn hesized, wi h he A si e being occupied by di alen ca ions such as S , Ca, o Ba (and occasionally Pb o Cd) [10]. Double-pe o ski e s uc u es o e a signi ican deg ee o lexibili y in he ca ions ha can be accommoda ed a he B si e owing o he ypical oxida ion s a es o he B si e, which a e 4+ and 3+ o di alen and i alen A ca ions, espec i ely. P ac ically all ca - Figu e 2. Gene a ions o sola cells. To p o ide he inc eased powe con e sion e iciency and a ious pho o ol aic p ope - ies necessa y o sola cell de ices, lead- ee ma e ials ha e been he subjec o a a ie y o heo e ical and expe imen al s udies. In o de o eplace lead, pe o ski e sola cells based on ino ganic halide pe o ski es (such as sil e , in, bismu h, and coppe ) a e in es iga ed, bu hese de ices ha e a bankgap g ea e han 2 eV, which makes hem unsui able o use in pho o ol aic applica ions. Recen esea ch ha e demons a ed ha hyb id coupling can p o ide be e pe o mance in e ms o ou pu powe and sensi i i y in compa ison o he linea summing o he pe o mances o indi idual componen s. Addi ionally, hyb idiza ion enables he de ice as a whole o be adap ed o a ious wo king si ua ions, ee om he limi s ha would o he wise be imposed by he indi idual unc ioning p ocesses. The e m “hyb id bio-nanogene a o s” will hence o h e e o hyb id sys ems ha ely on piezoelec- ic and iboelec ic de ices, a e based on biocompa ible ma e ials, and a e in ended o he collec ion o clean ene gy om he su ounding en i onmen and o use in biomedi- cal applica ions (HBNGs). The e a e h ee ypes o nanogene a o s—ene gy ha es ing, wea able bioelec onics, and implan able bioelec onics—in e ms o hei lexibili y, ou pu ol age, ou pu cu en , ou pu powe densi y, li e ime and eliabili y, ease o minia u - iza ion, low- equency ope a ion, high- equency ope a ion, and biocompa ibili y [ 6 – 8 ]. Se e al esea ch s udies ha e examined he p ope ies o pe o ski e ma e ials, including low open-ci cui ol age o Sn2+ ca ion, ins abili y upon oxida ion o Ge2+ ca ion, poo cha ge anspo capabili y o bismu h, low open-ci cui ol age o Sb, and weak pho o- ol aic quali ies o Cu, among o he s [ 9 ]. In addi ion, ecen esea ch has ocused on a pa icula class o pe o ski e ma e ials known as double pe o ski es, which ha e ecei ed signi ican a en ion due o hei unique p ope ies and po en ial applica ions. Following he uni e sal o mula ABO 3 , double-pe o ski e s uc u es can be p oduced, each o which possesses a unique combina ion o magne ic p ope ies. A double-pe o ski e s uc u e is p oduced when one B’ ca ion eplaces hal o he o he ca ions a he B si e, and ock sal (NaCl) o de ing is achie ed. The subs i u ion o one B o B’ in he o mula o A 2 B 2 O 6 inc eases he pe o ski e s uc u e’s o iginal uni by a ac o o 2. In addi ion o he lexibili y and deg ees o eedom o e ed by simple pe o ski e s uc u es wi h one A ca ion si e and one B ca ion si e, a g ea deal o esea ch has been done on double-pe o ski e compounds wi h wo di e en ansi ion me al (TM) elemen s a B si es (B, B’) and e en wo di e en a e ea h and alkaline ea h elemen s a A si es. These compounds ha e Elec onics 2023,12, 1762 4 o 14 been he subjec o much a en ion in ecen yea s. The A si e can also be occupied by wo di e en ypes o ca ions a he A si e, esul ing in a pe o ski e wi h he o mula AA’BB’O 6 , e e ed o as bo h doubly o de ed pe o ski e and double-double pe o ski e. App oxima ely 1000 di e en double-pe o ski e compounds ha e been syn hesized, wi h he A si e being occupied by di alen ca ions such as S , Ca, o Ba (and occasionally Pb o Cd) [10]. Double-pe o ski e s uc u es o e a signi ican deg ee o lexibili y in he ca ions ha can be accommoda ed a he B si e owing o he ypical oxida ion s a es o he B si e, which a e 4+ and 3+ o di alen and i alen A ca ions, espec i ely. P ac ically all ca ions lis ed in he pe iodic able can occupy he B si e o a double-pe o ski e s uc u e [ 11 ]. LNMO is a e omagne ic semiconduc o composed o Ni2+ and Mn4+ ions, which exhibi s wo e omagne ic ansi ions a 150 K and 280 K a ound i s ansi ion empe a u e Tc o 280 K, depending on i s syn hesis and hea ing condi ions. Nume ous s udies ha e been ca ied ou on he s uc u al, magne ic, and op ical p ope ies o LNMO-based nanopa icles [ 12 ]. Howe e , he g ea es challenge is hei p ac ical applica ion in de ices. Recen s udies ha e explo ed he medical applica ions o magne ic nanopa icles such as CoFe 2 O 4 , MnFe 2 O 4 , Fe 2 O 3 , Fe 3 O 4 , and Fe [ 13 ], bu o he bes o ou knowledge he e ha e been no epo s on he use o double-pe o ski e La 2 NiMnO 6 nanopa icles in medicine. La 2 NiMnO 6 is a ascina ing double-pe o ski e ma e ial wi h e omagne ic p ope ies, bu i s monodis- pe sed nanopa icles a e equi ed o use in biological and medical applica ions due o hei abili y o bind and in e ac wi h biomolecules, which concen a e nea he liquid–solid in e - ace [ 14 ]. The adso p ion capaci y o bo ine se um albumin is a ec ed by he empe a u e a which he annealing p ocess is pe o med. This pape employs he SCAPS-1D modelling echnique o examine he abso p i e p ope ies o LNMO as an abso bing ma e ial in a he e os uc u e de ice and compa es he esul s ob ained by a ying he ETLs and he wo k unc ion o he on elec ode. The magne ic p ope ies o double-pe o ski e nanopa icles ha e been s udied using a ious echniques, bu hei applica ion in he biomedical ield has ye o be epo ed. The abili y o p o eins o bind o su aces has impo an applica ions in biomedical enginee ing, bio echnology, and en i onmen al science. 2. Backg ound Wo ks In he 1950s, a new class o ma e ials known as double pe o ski es was disco e ed. Thei usual o mulas a e A2BB’O6, whe e A ep esen s an alkaline a e ea h me al di- alen ion and B and B’ ep esen a ansi ion, alkali, o alkaline ea h me al [ 15 ]. Using a ious doping o composi e o ms makes i easible o ine- une he exo ic ea u es o double pe o ski es [16]. Mo eo e , agg essi e ligh abso p ion, longe di usion leng hs, and low- empe a u e p ocessing ha e p o ed e y help ul in sola cell echnology [ 17 ]. Pe o ski e sola cells p o ide a a be e al e na i e o con en ional sola cells as well as sola cells con aining oxic lead o hese and o he easons. A ew yea s ago, he e iciency o ce ain pe o ski e sola cells was jus 3.8% [ 18 ], bu i has since imp o ed o as high as 22.7%. La 2 NiMnO 6 , a p ominen membe o he double- pe o ski e amily, is esea ched mo e o en due o i s unusual magne o-dielec ic beha iou and nea p oximi y o oom empe a u e [ 19 ]. P e ious wo k using densi y unc ional ap- p oxima ion e eals ha he band s uc u e o La 2 NiMnO 6 allows o semiconduc i i y [ 20 ]. In addi ion, when La 2 NiMnO 6 is oxidized, e omagne ic and an i e omagne ic LaMnO 3 and LaNiO 2 a e gene a ed [ 21 ]. The amazing quali ies o his ma e ial ha e ga ne ed conside able a en ion and cu iosi y in ecen yea s. In con as , he s uc u e o La 2 NiMnO 6 de ia es somewha om he ideal s uc u e, wi h he deg ee o de ia ion a ying wi h empe a u e [ 22 ]. The monoclinic phase o La 2 NiMnO 6 occu s a oom empe a u e, whe eas he hombohed al phase occu s a highe empe a u es [ 23 ]. The en i onmen and empe a u e e ec s on he cha ac e is ics and c ys al s uc u e o La2NiMnO6du ing mixing phase ha e been es ablished [24]. Elec onics 2023,12, 1762 5 o 14 Double pe o ski es exhibi unique p ope ies ha can be ine- uned by doping o composi e o ms [ 25 ]. The physical cha ac e is ics o double pe o ski es change when he A si e is swapped due o di e ences in B-O-B bond angles. Calcium doping, o ins ance, induces a mild e omagne ic i s -o de phase ansi ion ha enhances long- ange e omagne ic o de . On he o he hand, gadolinium doping may be u ilized o imp o e he pe o mance o insula ing ma e ial. DFT doping has been used o imp o e he pe o mance o a ious ma e ials, including pe o ski es, ca bon nano ubes, and oxides [ 26 ]. Howe e , eplica ing labo a o y indings ia simula ion can be challenging. In addi ion, double pe o ski es pose hei own dis inc challenges in e ms o s abili y, pe o mance, and e iciency when applied in a ious sec o s. Fo ins ance, p ima y conce ns a e he p icing and po en ial oxici y o ligh -ha es ing ma e ials such as silicon sola cells and lead–halide pe o ski e cells. To add ess hese limi a ions, ex ensi e esea ch has been ocused on iden i ying sui able ma e ials. The applicabili y o LMNO’s monoclinic phase sys em in sola cells was s udied by he au ho s o his wo k. Subs i u ion doping was used o u he inc ease ligh esponses, and he op ical examina ion o doped ma e ials showed good conduc i i y in he isible spec um, indica ing ha he sys em may be used in sola and ene gy-s o age applica ions. The double-pe o ski e ma e ial A2BB’O6, whe e A ep esen s a e ea h elemen s and B, B 0 ep esen s ansi ion me al elemen s, was ecen ly ound o sa is y he need o a lead- ee ligh -abso bing laye while main aining he ypical pe o ski e c ys al s uc u e [ 27 ]. Due o i s use ul bandgap, many double-pe o ski e ma e ials ha e been s udied o applica- ion in pho o ol aics [ 28 ]. These componen s consis o [KNbO3]1 ×[BaNi1/2Nb1/2O3-d] , Bi 2 C FeO 6 , Dy 2 NiMnO 6 (DNMO), Lu 2 NiMnO 6 (LNMO), and La 2 NiMnO 6 (LNMO). LNMO has u ned o chemical p ocessing, he simples o m o ma e ial syn hesis [ 29 ] in o de o p oduce a double-pe o ski e laye . By compa ing he op ical spec a o LNMO epi axial ilms o hose o CH 3 NH 3 PbI 3 wi h a 1.5 eV bandgap [ 30 ], Golube e al. [ 31 ] showed he sol-gel me hod o polyc ys alline LNMO deposi ion. Expe imen s demons a ed ha LNMO c ys allizes a oom empe a u e o ei he a o ho hombic o a monoclinic s uc u e and depends on he diso de o o de o he sample [ 32 ]. Tai e al. [ 33 ] e ealed he i s expe imen al and heo e ical analysis o he double-pe o ski e ma e ial LNMO and i s po en ial usage in sola cells. They u ilized bo h monoclinic and hombohed al s uc u es o LNMO oge he ha had co esponding bandgaps o 1.4 eV and 1.2 eV, espec i ely. Double-pe o ski e LNMO wi h a monoclinic s uc u e is p e e ed o e hombohed al s uc u es o sola applica ions, acco ding o he esul s [ 34 ]. Mul iple in es iga ions demons a e ha he double-pe o ski e LNMO possesses wo e oelec ic Cu ie ansi- ion empe a u es a empe a u es o 60 K and 285 K, espec i ely. This ma e ial’s high dielec ic cons an aids in he dielec ic sc eening o pho o-gene a ed cha ge ca ie s, which is signi ican gi en ha i lacks e oelec ic cha ac e is ics a ambien empe a u e [ 35 ]. Wang e al. [ 36 ] showed La 2 NiMnO 6 o pho o ol aic applica ions in o de o u he he de elopmen o lead- ee ino ganic double-pe o ski e ma e ials, whe e Ln ep esen s La, Eu, Dy, and Lu. This unique ma e ial has a longe ca ie li e ime han p e iously known halide pe o ski e ma e ials, which a e compa able o silicon sola cells. The cons uc ed de ice demons a ed a PCE o 0.17%, an open-ci cui ol age o 336 mV, a ill ac o o 0.27, and a cu en densi y o 0.27. Resea ch on a simila double-pe o ski e Cs 2 TiB 6 can be ound in [37,38]. The con ibu ion o his p ojec is he explo a ion and analysis o La 2 NiMnO 6 as a po en ial abso bing ma e ial in pe o ski e sola cells as well as he op imiza ion o he elec on anspo laye s (ETLs) and hole anspo laye s (HTLs) o imp o e he powe con e sion e iciency (PCE) o he cells. The p ojec also in es iga ed he impac o a ying he hickness and de ec densi y luc ua ions o he abso bing laye on PCE [ 39 ]. The mo i a ion o his p ojec is o de elop a mo e e icien and cos -e ec i e al e na i e o adi ional silicon-based sola cells. By explo ing new ma e ials and op imizing he s uc u e and composi ion o he cells, he esea che s aim o imp o e he e iciency o sola cells and po en ially lowe hei cos , which could con ibu e o he wide adop- Elec onics 2023,12, 1762 6 o 14 ion o sola ene gy as a clean and sus ainable ene gy sou ce. Addi ionally, he esea ch could p o ide insigh s in o he use o double pe o ski es, such as La 2 NiMnO 6 , in o he op oelec onic applica ions. 3. Ma e ial and Me hods The use o nume ical modelling has become mo e impo an in ecen yea s in o de o imp o e he unde s anding o physical cha ac e is ics and acili a e he cons uc ion o sola cells based on c ys alline, polyc ys alline, and amo phous ma e ials. In o de o achie e an ad anced le el o knowledge, cons uc ion, and op imiza ion o cell s uc u es, he use o nume ical simula ion is essen ial. I is di icul o conduc measu emen analysis in he absence o a us wo hy model. The SCAPS simula o is used in his in es iga ion o ca y ou a quan i a i e analysis o he unc ioning o he DPSC ha is being sugges ed. The g aphical sola cell modelling ool known as SCAPS was de eloped by P o esso Ma c Bu gelman o he Elec onics and In o ma ion Sys ems (ELIS) depa men a he Ca holic Uni e si y o Gen in Gen , Belgium. He did so by making use o Na ional Ins umen s Lab Windows/CVI. The Poisson equa ion, he hole con inui y equa ion, and he elec on con inui y equa- ion all con ibu e o he ounda ion o his simula ion echnique. Doping concen a ion, de ec densi y, elec on a ini y, and o he p ope ies o he abso bing laye in addi ion o ETLs and HTLs may all in luence he e iciency o powe con e sion. The p ima y objec i e o his esea ch is o de e mine how o imp o e he pe o mance o PSCs. Table 1p o ides a summa y o he many simula ion pa ame e s. Acco ding o p e iously published s udies, expe imen al and heo e ical s udy de e mines he pa ame e s. Table 1. Pa ame e s o di e en ma e ials. Ma e ial P ope ies TiO2LMNO C60 ZnO Cu2O FTO CuI Laye hickness (nm) 30 350 30 30 200 500 200 Op ical bandgap(eV) 3.2 1.05 1.7 3.3 2.17 3.5 3.1 A ini y o elec on (eV) 3.9 3.52 3.9 4 3.2 4 2.1 Rela i e pe mi i i y 32 3.5 4.2 9 7.11 9 6.5 E ec i e DOS in he conduc ion band (cm−3)1×1019 1×1018 8×1019 2×1018 2.2 ×1018 2.2 ×1018 2.2 ×1018 E ec i e DOS in he alance band (cm−3)1×1019 1×1018 8×1019 1.8 ×1019 1.9 ×1019 1.8 ×1019 1.8 ×1019 The mal eloci y o elec on (cm/s) 107107107107107107107 The mal eloci y o hole (cm/s) 107107107107107107107 Mobili y o elec on (cm2/Vs) 20 22 1 ×10−2100 3 ×10220 100 Hole mobili y (cm2/Vs) 10 22 3.5 ×10−325 8 ×10110 47.9 Dono densi y (cm−3)1×1017 - 2.6 ×1018 1×1018 - 1 ×1019 - Accep o densi y (cm−3) - 7 ×1016 - - 1 ×1018 - 1 ×1018 De ec densi y 1014 1014 1014 1014 1014 1014 1014 This s udy aims o de e mine how a ious ETLs (C 60 , ZnO, and TiO 2 ) impac he de ice o a double-pe o ski e sola cell based on La 2 NiMnO 6 . The analysis has been applied o he op ical abso p ion cons an om abso p ion submodels sq (h-Eg) law (SCAPS con en ional). The de ec densi y has been se o 1 × 10 14 cm 3 ac oss all laye s, while he elec on and hole he mal eloci ies ha e been de e mined based on he s uc u es. In e ac ion be ween 2 le els a a de ice’s in e ace signi ican ly impac s i s pe o mance. Elec onics 2023,12, 1762 7 o 14 Two in e acial laws we e conside ed in his de ice con igu a ion, including LNMO/TiO 2 and LNMO/CuI as he displayed s uc u es in he Figu e 3. Elec onics 2023, 12, x FOR PEER REVIEW 6 o 13 u es, he use o nume ical simula ion is essen ial. I is di icul o conduc measu emen analysis in he absence o a us wo hy model. The SCAPS simula o is used in his in- es iga ion o ca y ou a quan i a i e analysis o he unc ioning o he DPSC ha is be- ing sugges ed. The g aphical sola cell modelling ool known as SCAPS was de eloped by P o esso Ma c Bu gelman o he Elec onics and In o ma ion Sys ems (ELIS) de- pa men a he Ca holic Uni e si y o Gen in Gen , Belgium. He did so by making use o Na ional Ins umen s Lab Windows/CVI. The Poisson equa ion, he hole con inui y equa ion, and he elec on con inui y equa ion all con ibu e o he ounda ion o his simula ion echnique. Doping concen- a ion, de ec densi y, elec on a ini y, and o he p ope ies o he abso bing laye in addi ion o ETLs and HTLs may all in luence he e iciency o powe con e sion. The p ima y objec i e o his esea ch is o de e mine how o imp o e he pe o mance o PSCs. Table 1 p o ides a summa y o he many simula ion pa ame e s. Acco ding o p e iously published s udies, expe imen al and heo e ical s udy de e mines he pa- ame e s. This s udy aims o de e mine how a ious ETLs (C60, ZnO, and TiO2) impac he de ice o a double-pe o ski e sola cell based on La2NiMnO6. The analysis has been ap- plied o he op ical abso p ion cons an om abso p ion submodels sq (h-Eg) law (SCAPS con en ional). The de ec densi y has been se o 1 × 1014 cm3 ac oss all laye s, while he elec on and hole he mal eloci ies ha e been de e mined based on he s uc- u es. In e ac ion be ween 2 le els a a de ice’s in e ace signi ican ly impac s i s pe - o mance. Two in e acial laws we e conside ed in his de ice con igu a ion, including LNMO/TiO2 and LNMO/CuI as he displayed s uc u es in he Figu e 3. (a) (b) (c) (d) Figu e 3. Schema ic o a ious s uc u es. (a) S uc u e1—C60/LMNO/Cu2O, (b) S uc- u e2—TiO2/LMNO/CuI, (c) S uc u e3—C60/LMNO/CuI, (d) S uc u e4—ZnO/LMNO/Cu2O. The pa ame e s o di e en ma e ials a e shown in Table 1. These pa ame e s we e used du ing simula ion in SCAPS so wa e. Table 1. Pa ame e s o di e en ma e ials. Figu e 3. Schema ic o a ious s uc u es. ( a ) S uc u e1—C 60 /LMNO/Cu 2 O, ( b ) S uc u e2—TiO2 / LMNO/CuI, (c) S uc u e3—C60/LMNO/CuI, (d) S uc u e4—ZnO/LMNO/Cu2O. The pa ame e s o di e en ma e ials a e shown in Table 1. These pa ame e s we e used du ing simula ion in SCAPS so wa e. 4. Resul s and Discussion This sec ion p esen s he in es iga ed cha ac e is ics o LMNO double pe o ski e. The bandgap is a undamen al cha ac e is ic o pho o ol aic sola cell echnologies. We de e mined ha a bankgap o 1.5 eV is op imal o pe o ski e sola cells; hus, we adop ed his alue in ou esea ch. LMNO models Elec on T anspo Laye s (ETLs) and Hole T anspo Laye s (HTLs) o de e mine he e iciency o powe con e sion be ween he wo. C60/LMNO/Cu 2 O sola cells o e he bes powe con e sion e iciency. This sola cell has an ene gy con e sion e iciency o 0.43%. Cu 2 O as a HTL has no been ex ensi ely s udied in he pas . ZnO/LMNO/Cu 2 O demons a es he lowes pe o mance. Figu e 4shows he cu en densi ies o he di e en p oposed s uc u es, and i is obse ed ha he maximum cu en densi y was obse ed o he C60/LMNO/Cu 2 O s uc u e. Figu e 5shows he quan um e iciency o all he simula ed s uc u es, which is he unc ion o he wa eleng h. I demons a es how he quan um e iciency is a ying s a unc ion o inciden wa eleng h in all he p oposed s uc u es. The pe o mance pa ame e s o simula ed de ices a e shown in Table 2. A all in e aces and su aces o each laye o he simula ed de ice, he op ical e lec ance is se o ze o. Elec onics 2023,12, 1762 8 o 14 Elec onics 2023, 12, x FOR PEER REVIEW 8 o 13 0.0 0.1 0.2 0.3 -5E+00 -4E+00 -3E+00 -2E+00 -1E+00 0E+00 1E+00 2E+00 3E+00 4E+00 5E+00 J (mA/cm 2 ) Vol age (V) C60-Cu2O C60-Cul TiO 2 -Cul ZnO-Cu2O Figu e 4. Cu en densi y o di e en s uc u es. 200 400 600 800 1000 0.0E+00 5.0E-03 1.0E-02 1.5E-02 2.0E-02 2.5E-02 3.0E-02 3.5E-02 4.0E-02 4.5E-02 quan um e iciency (%) wa eleng h in (nm) C60-Cul C60-Cu2O TiO2-Cul ZnO-Cu2O Figu e 5. Quan um e iciency cu e o di e en s uc u es. 4.1. E ec o Thickness Table 3 indica es how pe o ski e hickness a ec s he e iciency and open-ci cui ol age. I is essen ial o ha e a su icien ly hick abso be laye o e icien ligh abso p- ion. Pho on-gene a ed elec ons and holes mus be able o each he ou e con ac wi h li le ecombina ion, necessi a ing op imal hickness. This implies ha up o a pa icula hickness, he powe con e sion e iciency inc eases bu he ea e dec eases. The g ea - es esul s a e achie ed using he geome y C60/LMNO/Cu2O (e iciency 0.43). Figu e 6 shows he e iciency as a unc ion o hickness a ia ion by adjus ing he hickness o pe o ski e om 0.1 o 1 mm in ba ch simula ions. I is obse ed ha op imal pe o mance is achie ed wi h a hickness o 0.22 mm. As seen in Figu e 7, he open-ci cui ol age ises wi h inc easing pe o ski e hickness. Table 3. E ec on e iciency and Voc wi h hickness. Thickness E iciency Voc(V) 1.00 × 10−1 4.20 × 10−1 0.2009 Figu e 4. Cu en densi y o di e en s uc u es. Elec onics 2023, 12, x FOR PEER REVIEW 8 o 13 0.0 0.1 0.2 0.3 -5E+00 -4E+00 -3E+00 -2E+00 -1E+00 0E+00 1E+00 2E+00 3E+00 4E+00 5E+00 J (mA/cm 2 ) Vol age (V) C60-Cu2O C60-Cul TiO 2 -Cul ZnO-Cu2O Figu e 4. Cu en densi y o di e en s uc u es. 200 400 600 800 1000 0.0E+00 5.0E-03 1.0E-02 1.5E-02 2.0E-02 2.5E-02 3.0E-02 3.5E-02 4.0E-02 4.5E-02 quan um e iciency (%) wa eleng h in (nm) C60-Cul C60-Cu2O TiO2-Cul ZnO-Cu2O Figu e 5. Quan um e iciency cu e o di e en s uc u es. 4.1. E ec o Thickness Table 3 indica es how pe o ski e hickness a ec s he e iciency and open-ci cui ol age. I is essen ial o ha e a su icien ly hick abso be laye o e icien ligh abso p- ion. Pho on-gene a ed elec ons and holes mus be able o each he ou e con ac wi h li le ecombina ion, necessi a ing op imal hickness. This implies ha up o a pa icula hickness, he powe con e sion e iciency inc eases bu he ea e dec eases. The g ea - es esul s a e achie ed using he geome y C60/LMNO/Cu2O (e iciency 0.43). Figu e 6 shows he e iciency as a unc ion o hickness a ia ion by adjus ing he hickness o pe o ski e om 0.1 o 1 mm in ba ch simula ions. I is obse ed ha op imal pe o mance is achie ed wi h a hickness o 0.22 mm. As seen in Figu e 7, he open-ci cui ol age ises wi h inc easing pe o ski e hickness. Table 3. E ec on e iciency and Voc wi h hickness. Thickness E iciency Voc(V) 1.00 × 10−1 4.20 × 10−1 0.2009 Figu e 5. Quan um e iciency cu e o di e en s uc u es. Table 2. Ex ac ed esul s om he p oposed s uc u e. S uc u e JSC VOC FF E iciency (%) C60/LMNO/Cu2O 3.71 0.202 56.83 0.43 TiO2/LMNO/CuI 1.92 0.1919 49.5 0.18 C60/LMNO/CuI 1.91 0.1838 48.44 0.17 ZnO/LMNO/Cu2O 0.003 0.1873 52.11 0.01 4.1. E ec o Thickness Table 3indica es how pe o ski e hickness a ec s he e iciency and open-ci cui ol - age. I is essen ial o ha e a su icien ly hick abso be laye o e icien ligh abso p ion. Pho on-gene a ed elec ons and holes mus be able o each he ou e con ac wi h li le e- combina ion, necessi a ing op imal hickness. This implies ha up o a pa icula hickness, he powe con e sion e iciency inc eases bu he ea e dec eases. The g ea es esul s a e achie ed using he geome y C60/LMNO/Cu 2 O (e iciency 0.43). Figu e 6shows he e iciency as a unc ion o hickness a ia ion by adjus ing he hickness o pe o ski e om Elec onics 2023,12, 1762 9 o 14 0.1 o 1 mm in ba ch simula ions. I is obse ed ha op imal pe o mance is achie ed wi h a hickness o 0.22 mm. As seen in Figu e 7, he open-ci cui ol age ises wi h inc easing pe o ski e hickness. Table 3. E ec on e iciency and Voc wi h hickness. Thickness E iciency Voc(V) 1.00 ×10−14.20 ×10−10.2009 1.00 ×1004.30 ×10−10.2018 1.50 ×1004.30 ×10−10.202 2.00 ×1004.30 ×10−10.2021 Elec onics 2023, 12, x FOR PEER REVIEW 9 o 13 1.00 × 100 4.30 × 10−1 0.2018 1.50 × 100 4.30 × 10−1 0.202 2.00 × 100 4.30 × 10−1 0.2021 -8.01E-04 4.34E-01 4.63E-01 4.53E-01 4.38E-01 4.27E-01 4.23E-01 4.24E-01 0.0E+00 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E- 0 0.0E+00 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E-01 e iciency hickness (μm) Figu e 6. Schema ic a ia ion o e iciency wi h pe o ski e hickness. 1.92E-01 1.97E-01 1.99E-01 2.00E-01 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E-01 1.9E-01 1.9E-01 1.9E-01 2.0E-01 2.0E-01 2.0E-01 Voc (V)) hickness (μm) Figu e 7. Va ia ion o Voc wi h pe o ski e hickness. 4.2. E ec o De ec Densi y A change in de ec densi y occu ed a 10(e) cm3. I was de e mined ha he Jsc sa - u a es a a aul densi y o 109 cm3 and ha below his h eshold, he pa ame e s luc ua e ela i ely minimally. Table 4 illus a es he esul s collec ed. As seen in Figu es 8 and 9, de ec numbe has a negligible impac on sola cell p ope ies. The ene gy-le el diag am o he co esponding s uc u es using C60/LMNO/Cu2O and TiO2/LMNO/CuI is shown in Figu es 10 and 11, espec i ely. Figu e 6. Schema ic a ia ion o e iciency wi h pe o ski e hickness. Elec onics 2023, 12, x FOR PEER REVIEW 9 o 13 1.00 × 100 4.30 × 10−1 0.2018 1.50 × 100 4.30 × 10−1 0.202 2.00 × 100 4.30 × 10−1 0.2021 -8.01E-04 4.34E-01 4.63E-01 4.53E-01 4.38E-01 4.27E-01 4.23E-01 4.24E-01 0.0E+00 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E- 0 0.0E+00 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E-01 e iciency hickness (μm) Figu e 6. Schema ic a ia ion o e iciency wi h pe o ski e hickness. 1.92E-01 1.97E-01 1.99E-01 2.00E-01 1.0E-01 2.0E-01 3.0E-01 4.0E-01 5.0E-01 1.9E-01 1.9E-01 1.9E-01 2.0E-01 2.0E-01 2.0E-01 Voc (V)) hickness (μm) Figu e 7. Va ia ion o Voc wi h pe o ski e hickness. 4.2. E ec o De ec Densi y A change in de ec densi y occu ed a 10(e) cm3. I was de e mined ha he Jsc sa - u a es a a aul densi y o 109 cm3 and ha below his h eshold, he pa ame e s luc ua e ela i ely minimally. Table 4 illus a es he esul s collec ed. As seen in Figu es 8 and 9, de ec numbe has a negligible impac on sola cell p ope ies. The ene gy-le el diag am o he co esponding s uc u es using C60/LMNO/Cu2O and TiO2/LMNO/CuI is shown in Figu es 10 and 11, espec i ely. Figu e 7. Va ia ion o Voc wi h pe o ski e hickness. 4.2. E ec o De ec Densi y A change in de ec densi y occu ed a 10(e) cm 3 . I was de e mined ha he Jsc sa u a es a a aul densi y o 10 9 cm 3 and ha below his h eshold, he pa ame e s luc ua e