Structural, electronic, mechanical, and optical properties of the lead-free halide perovskites XGeCl₃(X = Cs, K, and Rb) for the photovoltaic and optoelectronic applications

• Main Authors: Azeem, Waqar, Shahzad, Muhammad Khuram, Ali, Tasawar, Wong, Yew Hoong, Sfina, N.
• Format: Article
• Published: Elsevier 2024
• Subjects: QC Physics
• Online Access: http://eprints.um.edu.my/45165/; https://doi.org/10.1016/j.cjph.2023.12.041

The present investigations into the chloroperovskites CsGeCl3, KGeCl3, and RbGeCl3 are conducted by using the density functional theory-based CASTEP tool with the GGA-PBE method. The space group Pm-3m (221) is used. The computed values of lattice parameters are CsGeCl3: 5.34 & Aring;, KGeCl3: 5....