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2017 ; 29
(7
): 3181-3188
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Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From
Chemical Structure to Physical Properties
#MMPMID28435185
Jung YK
; Lee JH
; Walsh A
; Soon A
Chem Mater
2017[Apr]; 29
(7
): 3181-3188
PMID28435185
show ga
CsSnI(3) 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 CsSnI(3) 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.