CuMg2GaS4: a novel photocatalyst with promising properties

Abstract

Purpose: The mechanical properties, including elastic constants and moduli, indicate the material’s stiffness and stability. Our calculations reveal that CuMg2GaS4 is a direct bandgap semiconductor, 2.18 eV. A detailed analysis of the electronic structure provides an insight into the bonding characteristics and charge distribution within the material. Design/methodology/approach: This work presents a comprehensive investigation of the structural, electronic, optical, mechanical properties of the CuMg2GaS4 compound using density functional theory (DFT) calculations. Unlike its counterpart CuMg2InS4, which exhibits a tetragonal WS structure, CuMg2GaS4 is found to be an energetically stable in the monoclinic phase. Findings: The calculated effective masses of electrons (0.38 m0) and holes (1.28 m0) suggest promising charge carrier mobility within the compound. Furthermore, based on the evaluation of electronic structure and optical absorption properties of CuMg2GaS4 in relation with the redox potentials of water, this demonstrates its potential as a promising candidate for efficient photocatalytic water splitting under visible light irradiation. These findings contribute to the understanding of the structural and functional properties of CuMg2GaS4 and pave the way for its potential applications in optoelectronic and energy conversion devices. Originality/value: The prime novelty is to employ ab initio self-consistent Full-Potential Linearized augmented plane wave + local orbital method (FP-LAPW + lo) and investigate the properties of CuMg2GaS4 of structural, mechanical, thermodynamic stabilities, linear optical response. © 2024, Emerald Publishing Limited.