Novel stable semiconductor for high-performance optoelectronic and transport properties of 2D MgPTe ₃ monolayer for effective photocorrosion-based water splitting and waste heat energy conversion applications

Comprehensive first-principles investigations have shown that MgPTe 3 is a structurally strong and electrically flexible 2D monolayer material. With a well-defined equilibrium volume, a sufficient bulk modulus and no soft phonon modes, energy-volume analysis and phonon dispersion computations verify both structural and dynamical stability. Mg atoms are arranged inside a framework of P and Te atoms in the crystals’ layered, complex honeycomb-like structure, creating moderate and isotropic carrier effective masses ideal for thermoelectric and optoelectronic applications. A direct band gap that is approximately 1.70[Formula: see text]eV supports semiconducting activity, whereas electron charge density and partial density of states investigations show mixed ionic-covalent bonding, with Te atoms largely ionic and Mg-P interactions covalent. Peak ZT values greater than unity are obtained by thermoelectric analysis, which shows significant Seebeck coefficients, flexible electrical conductivity and low lattice thermal conductivity. Strong visible-UV light absorption and an absorption beginning at 1.70[Formula: see text]eV are shown by optical characteristics, underscoring the promise of MgPTe 3 for thermoelectric, photovoltaic and optoelectronic applications.