Computational investigation of electronic and optical properties of 2D metal chalcogenophosphates

As the semiconductor industry advances toward flexible and high-performance devices, two-dimensional (2D) semiconductors have garnered significant attention due to their unique structural and electronic properties. Among these, metal chalcogenophosphates, we propose GeP₂Se₆ as promising candidates for applications in electronics, optoelectronics. In this study, we employed first-principles calculations based on Density Functional Theory (DFT) to comprehensively investigate the crystallographic, electronic, vibrational, and interfacial properties of monolayer GeP₂Se₆. Structural relaxations confirmed its hexagonal symmetry showing good agreement with experimental results. Electronic band structure and density of states (DOS) analyses revealed an indirect band gap of approximately 1.97 eV. These findings underscore the potential of 2D metal chalcogenophosphates such as GeP₂Se₆ as a versatile material for next-generation electronic and optoelectronic devices.