2024
DOI: 10.1007/s40243-024-00276-5
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Investigation of semiconductor to metallic transitions of perovskite CsGeCl3 material through induced pressure: a DFT calculation for photovoltaic and optoelectronic applications

Waqar Azeem,
Muhammad Khuram Shahzad,
Shoukat Hussain
et al.

Abstract: First-principle investigations explore materials science for functional purposes. The physical properties of CsGeCl3 are investigated under pressure in steps of 1.0 GPa. The CASTEP and GGA-PBE technique is used to understand the characteristics of cubic-based CsGeCl3 crystal structures with space group 221. The energy bandgap (BG) exhibited direct semiconductors to metallic transition nature at pressures and its value decreased from 1.06 to 0.0 eV. It is observed during computations that it maintains the cubic… Show more

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