Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX₃ (X = F, Cl, Br, I).

ABSTRACT: We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX₃ (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties. Calculations show that all four materials have good stability, modulus of elasticity, hardness and wear resistance. Additionally, CsPbX₃ demonstrates a vertical electron leap and serves as a semiconductor material with direct band gaps of 3.600 eV, 3.111 eV, 2.538 eV and 2.085 eV. In examining its optical properties, we observed that the real and imaginary components of the dielectric function exhibit peaks within the low-energy range. Furthermore, the dielectric function gradually decreases as the photon energy increases. The ab

SUBMITTER: Liu Y 

PROVIDER: S-EPMC10673478 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature