Role of metal and anions in organo-metal halide perovskites CH₃NH₃MX₃ (M: Cu, Zn, Ga, Ge, Sn, Pb; X: Cl, Br, I) on structural and optoelectronic properties for photovoltaic applications.

ABSTRACT: Methylammonium metal halide perovskites have recently been explored for new uses due to their unique and exciting optoelectronic properties. Their exceptional electronic properties have often been attributed to the overlap between the metal cation s and halogen p states. In this study, density functional theory calculations have been carried out based on the orthorhombic phase of the organometal trihalide perovskite CH₃NH₃MX₃ (M: Cu, Zn, Ga, Ge, Sn, Pb; X: Cl, Br, I) to systematically investigate the effects of the metal cation and halogen anion on the structural, electronic, and optical properties for solar cell applications. The calculated lattice parameters agree well with previously obtained experimental and theoretical results. All of these perovskites

SUBMITTER: Nishat M 

PROVIDER: S-EPMC9062641 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature