TY - JOUR
T1 - Electronic and Optical Properties of CH3NH3SnI3 and CH(NH2)2SnI3 Perovskite Solar Cell
AU - Han, Nguyen Thi
AU - Dien, Vo Khuong
AU - Lin, Ming Fa
N1 - Publisher Copyright:
© 2023 Wiley-VCH GmbH.
PY - 2023/7
Y1 - 2023/7
N2 - Using first-principles calculations, a study on the electronic and optical characteristics of perovskite solar cells containing the orthorhombic phases CH3NH3SnI3 and CH(NH2)2SnI3 is conducted. The analysis includes the examination of relaxed geometry structures, electronic band structures, charge density distributions, and van Hove singularities in the density of states to thoroughly examine the orbital hybridizations in chemical bonds. The optical properties of the materials with and without excitonic effects by analyzing dielectric functions, energy loss functions, absorption coefficients, and reflectance spectra are also studied. The findings identify the close connections between the initial and final orbital hybridizations, as well as prominent optical excitations. Based on the computational predictions, It is believed that lead-free materials such as CH3NH3SnI3 and CH(NH2)2SnI3 are promising candidates for photovoltaic applications and are worth experimental testing.
AB - Using first-principles calculations, a study on the electronic and optical characteristics of perovskite solar cells containing the orthorhombic phases CH3NH3SnI3 and CH(NH2)2SnI3 is conducted. The analysis includes the examination of relaxed geometry structures, electronic band structures, charge density distributions, and van Hove singularities in the density of states to thoroughly examine the orbital hybridizations in chemical bonds. The optical properties of the materials with and without excitonic effects by analyzing dielectric functions, energy loss functions, absorption coefficients, and reflectance spectra are also studied. The findings identify the close connections between the initial and final orbital hybridizations, as well as prominent optical excitations. Based on the computational predictions, It is believed that lead-free materials such as CH3NH3SnI3 and CH(NH2)2SnI3 are promising candidates for photovoltaic applications and are worth experimental testing.
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U2 - 10.1002/pssr.202300020
DO - 10.1002/pssr.202300020
M3 - Article
AN - SCOPUS:85149709623
SN - 1862-6254
VL - 17
JO - Physica Status Solidi - Rapid Research Letters
JF - Physica Status Solidi - Rapid Research Letters
IS - 7
M1 - 2300020
ER -