DFT Study on Ca3AsBr3 Perovskite: Evaluation the Structural and Mechanical Stability, and Opto-electronic Properties via GGA-PBE and HSE06 Hybrid Functionals

Semiconductors 2026

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Authors: Krishna Kumar Mishra, Rajnish Sharma
DOI: 10.1134/s1063782625603371
Cited by: 1
References: 34

Abstract

Abstract This study provides a detailed DFT analysis of Ca3AsBr3 perovskite, assessing structural, mechanical, and optoelectronic properties using the GGA-PBE and HSE06 hybrid functionals. The optimized cubic phase (Pm-3m) with a lattice constant of 5.932 Å satisfies Born–Huang criteria, confirming mechanical stability. Electronic calculations reveal a direct bandgap of 1.58 eV (GGA) and 2.44 eV (HSE06), suitable for visible-light photovoltaic operation. The material exhibits strong absorption across the 344–574 nm range, supported by high absorption coefficients, moderate reflectivity, and favorable refractive index values (

Fields of Study & Subjects

Perovskite Materials and Applications Heusler alloys: electronic and magnetic properties Thermal Expansion and Ionic Conductivity

Publication details

Journal / source
Semiconductors
Publisher
Pleiades Publishing Ltd
Volume
60
Issue
2
Pages
199–212
Publication date
1 February 2026
Language
EN