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