Semiconductor to metallic transition under induced pressure in Cs

Autor: Md Nurul, Islam, Jiban, Podder, Tusar, Saha, Protima, Rani
Rok vydání: 2021
Zdroj: RSC advances. 11(39)
ISSN: 2046-2069
Popis: Inorganic double halide perovskites have a wide range of applications in low-cost photovoltaic and optoelectronic devices. In this manuscript, we have studied their structural, electronic, mechanical and optical properties using density functional theory (DFT) simulations. In this work, hydrostatic pressure is induced from 0 to 50 GPa. Disordered Ag and Bi atoms have a large impact on band gap energy; in this case, the indirect band gap is transferred towards a direct band gap. We have seen that pressure-driven samples have transformed a band energy semiconductor into a metallic one. Under the induced hydrostatic pressure, the covalent bond is transformed into a metallic bond and the bond lengths are reduced. Meanwhile, pressure-induced samples enhance symmetry breaking in [AgBr
Databáze: OpenAIRE