Abstract
In this study, we explore the impact of hydrostatic pressure on the structural stability, elastic properties, mechanical behavior, thermodynamics, and optoelectronic characteristics of lead halide perovskite, specifically focusing on CH3NH3PbCl3. Through high-level ab initio simulation techniques, we investigate the lattice squeezing effects on this methylammonium lead chloride perovskite. Our findings reveal that applying hydrostatic pressure squeezes lattice parameters, influences the electronic profile, and results in spin-split band edges. The band gaps in compressed perovskites are observed to be narrower, with the potential for pressure-induced closures, offering new electronic features under various thermodynamic conditions. Because of the high-quality crystal and its optimal optical band gap, we successfully construct an efficient UV-photodetector, highlighting its promising applications in optoelectronics. This work contributes to a deeper atomistic understanding of inorganic halide perovskite behavior under external pressure and demonstrates the potential for realizing enhanced electronic functionalities through pressure conditions.
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