TY - JOUR
T1 - Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites
T2 - From Chemical Structure to Physical Properties
AU - Jung, Young Kwang
AU - Lee, Ji Hwan
AU - Walsh, Aron
AU - Soon, Aloysius
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/4/11
Y1 - 2017/4/11
N2 - CsSnI3 is a potential lead-free inorganic perovskite for solar energy applications due to its nontoxicity and attractive optoelectronic properties. Despite these advantages, photovoltaic cells using CsSnI3 have not been successful to date, in part due to low stability. We demonstrate how gradual substitution of Rb for Cs influences the structural, thermodynamic, and electronic properties on the basis of first-principles density functional theory calculations. By examining the effect of the Rb:Cs ratio, we reveal a correlation between octahedral distortion and band gap, including spin-orbit coupling. We further highlight the cation-induced variation of the ionization potential (work function) and the importance of surface termination for tin-based halide perovskites for engineering high-performance solar cells.
AB - CsSnI3 is a potential lead-free inorganic perovskite for solar energy applications due to its nontoxicity and attractive optoelectronic properties. Despite these advantages, photovoltaic cells using CsSnI3 have not been successful to date, in part due to low stability. We demonstrate how gradual substitution of Rb for Cs influences the structural, thermodynamic, and electronic properties on the basis of first-principles density functional theory calculations. By examining the effect of the Rb:Cs ratio, we reveal a correlation between octahedral distortion and band gap, including spin-orbit coupling. We further highlight the cation-induced variation of the ionization potential (work function) and the importance of surface termination for tin-based halide perovskites for engineering high-performance solar cells.
UR - http://www.scopus.com/inward/record.url?scp=85017530444&partnerID=8YFLogxK
U2 - 10.1021/acs.chemmater.7b00260
DO - 10.1021/acs.chemmater.7b00260
M3 - Article
AN - SCOPUS:85017530444
SN - 0897-4756
VL - 29
SP - 3181
EP - 3188
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 7
ER -