Pressure-driven modification of optoelectronic features of ACaCl₃ (A = Cs, Tl) for device applications.

ABSTRACT: Intending to advance the use of halide-perovskites in technological applications, in this research, we investigate the structural, electronic, optical, and mechanical behavior of metal-halide perovskites ACaCl₃ (A = Cs, Tl) through first-principle analysis and assess their potential applications. Due to the applied hydrostatic pressure, the interaction between constituent atoms increases, thereby causing the lattice parameter to decrease. The band structure reveals that band gap nature transits from indirect to direct at elevated pressure. Moreover, at high pressure, the electronic band structure shows a notable band gap contraction from the insulator (>5.0 eV) to the semiconductor region, which makes them promising for electronic applications. The charge density map explores th

SUBMITTER: Asif TI 

PROVIDER: S-EPMC10909730 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature