First-principles study on structural, electronic, and optical properties of inorganic ge-based halide perovskites

• Main Authors: Jong, Un-Gi, Yu, Chol-Jun, Kye, Yun-Hyok, Choe, Yong-Guk, Hao, Wei, Li, Shuzhou
• Other Authors: School of Materials Science and Engineering
• Format: Article
• Language: English
• Published: 2021
• Subjects: Engineering::Materials; Total-energy Calculations; Crystal-structures
• Online Access: https://hdl.handle.net/10356/151227
• Institution: Nanyang Technological University

Using density functional theory calculations, we explore the structural, electronic, and optical properties of the inorganic Ge-based halide perovskites AGeX3 (A = Cs, Rb; X = I, Br, Cl) that can possibly be used as light absorbers. We calculate the lattice parameters of the rhombohedral unit cell w...