TY - JOUR
T1 - Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [Ai]PbI3 Perovskites for Solar Cells
T2 - First-Principles Calculations
AU - Al-Shami, Ahmed
AU - Sibari, Anass
AU - El Kenz, Abdallah
AU - Benyoussef, Abdelilah
AU - El Moutaouakil, Amine
AU - Mounkachi, Omar
N1 - Publisher Copyright:
© 2022 by the authors.
PY - 2022/11
Y1 - 2022/11
N2 - Higher power conversion efficiencies for photovoltaic devices can be achieved through simple and low production cost processing of (Formula presented.) perovskites. Due to their limited long-term stability, however, there is an urgent need to find alternative structural combinations for this family of materials. In this study, we propose to investigate the prospects of cation-substitution within the A-site of the (Formula presented.) perovskite by selecting nine substituting organic and inorganic cations to enhance the stability of the material. The tolerance and the octahedral factors are calculated and reported as two of the most critical geometrical features, in order to assess which perovskite compounds can be experimentally designed. Our results showed an improvement in the thermal stability of the organic cation substitutions in contrast to the inorganic cations, with an increase in the power conversion efficiency of the Hydroxyl-ammonium (NH3OH) substitute to η = 25.84%.
AB - Higher power conversion efficiencies for photovoltaic devices can be achieved through simple and low production cost processing of (Formula presented.) perovskites. Due to their limited long-term stability, however, there is an urgent need to find alternative structural combinations for this family of materials. In this study, we propose to investigate the prospects of cation-substitution within the A-site of the (Formula presented.) perovskite by selecting nine substituting organic and inorganic cations to enhance the stability of the material. The tolerance and the octahedral factors are calculated and reported as two of the most critical geometrical features, in order to assess which perovskite compounds can be experimentally designed. Our results showed an improvement in the thermal stability of the organic cation substitutions in contrast to the inorganic cations, with an increase in the power conversion efficiency of the Hydroxyl-ammonium (NH3OH) substitute to η = 25.84%.
KW - perovskites
KW - photovoltaic
KW - power conversion efficiency
KW - solar
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U2 - 10.3390/ijms232113556
DO - 10.3390/ijms232113556
M3 - Article
C2 - 36362343
AN - SCOPUS:85141636922
SN - 1661-6596
VL - 23
JO - International journal of molecular sciences
JF - International journal of molecular sciences
IS - 21
M1 - 13556
ER -