TY - GEN
T1 - A Comparative Study of the Structural and Electronic Properties of Orthorhombic and Cubic CsPbI3and Trigonal CsGeI3using First-Principles Calculations
AU - Almishal, Saeed S.I.
AU - Rashwan, Ola
N1 - Publisher Copyright:
© 2021 IEEE.
PY - 2021/6/20
Y1 - 2021/6/20
N2 - Lead-free halide perovskites are of great importance as prospective materials for efficient solar cells. Germanium is a very promising non-toxic alternative to lead. In this study, the crystal configuration, projected density of states and band structure of the trigonal CsGeI3, the yellow and the quenched black orthorhombic CsPbI3, and the cubic CsPbI3 were investigated using the density functional theory with Perdew-Burke-Ernzerhof functional. Our calculations showed that for the CsGeI3, the valence band maximum is mainly contributed by the I 5p and Ge 4s orbitals whereas the conduction band minimum is mainly contributed by the Ge 4p orbitals. The replacement of Pb with Ge results in a narrower bandgap.
AB - Lead-free halide perovskites are of great importance as prospective materials for efficient solar cells. Germanium is a very promising non-toxic alternative to lead. In this study, the crystal configuration, projected density of states and band structure of the trigonal CsGeI3, the yellow and the quenched black orthorhombic CsPbI3, and the cubic CsPbI3 were investigated using the density functional theory with Perdew-Burke-Ernzerhof functional. Our calculations showed that for the CsGeI3, the valence band maximum is mainly contributed by the I 5p and Ge 4s orbitals whereas the conduction band minimum is mainly contributed by the Ge 4p orbitals. The replacement of Pb with Ge results in a narrower bandgap.
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U2 - 10.1109/PVSC43889.2021.9518858
DO - 10.1109/PVSC43889.2021.9518858
M3 - Conference contribution
AN - SCOPUS:85115969860
T3 - Conference Record of the IEEE Photovoltaic Specialists Conference
SP - 1837
EP - 1841
BT - 2021 IEEE 48th Photovoltaic Specialists Conference, PVSC 2021
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 48th IEEE Photovoltaic Specialists Conference, PVSC 2021
Y2 - 20 June 2021 through 25 June 2021
ER -