Unveiling pressure-driven tunability of structural, electronic, mechanical and optical characteristics in CsPbBr3 based on a DFT study

作者：Sheeza Mumtaz, Muhammad Rizwan, Muhammad Abaid Ullah, Shafaqat Ali, Zahid Usman, Tariq Mahmood · 发表于：Next Materials · 年份：2025 · DOI：10.1016/j.nxmate.2025.100761 · 被引用次数：4 · 研究领域：Perovskite Materials and Applications、Optical properties and cooling technologies in crystalline materials、Luminescence Properties of Advanced Materials

Numerous beneficial optoelectronic characteristics of perovskites like lead halide have gained much attention due to their light-based and solar cell applications. Electronic, elastic, mechanical, optoelectronic, and thermal properties of CsPbBr 3 are calculated with an induced pressure limit (0–16 GPa), employing the well-known computational code CASTEP. Computed band structure and total density of states reflect that increasing pressure reduces the band gap without affecting the direct nature. Evaluated lattice parameter through structural analysis shows consistency with experimental data stated in the literature. Elastic and mechanical properties like Bulk, Shear, and Young's moduli; Poisson's, Pugh, and Frantsevich ratio; compressibility; Cauchy's pressure; Debye temperature; Kleinman parameter and Anisotropy are examined. From these results, CsPbBr 3 proves to be mechanically stable for all pressure values (0–16 GPa) by confirming Born's Stability Criteria. With increasing pressure, the material changes its nature from brittle to ductile. Debye temperature and heat capacity show lattice stability, while negative formation enthalpies show thermodynamic stability. Optical properties confirm this material as a potential candidate in solar cell devices. In addition to providing new insights, the findings of this study are expected to provide a way to improve optoelectronic devices based on CsPbBr 3 perovskites.