Modeling the ternary chalcogenide Na2MoSe4 from first-principles

Abstract

Abstract In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a theoretical study of sodium molybdenum selenide (Na2MoSe4). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na2MoSe4. We find that the equilibrium structure of Na2MoSe4 is a simple orthorhombic (oP) lattice, with space group Pnma, as evidenced by thermodynamics. Finally, meta-GGA computations were performed to model the band structure of oP Na2MoSe4 at a predictive level. We employ the Tran–Blaha modified Becke–Johnson potential to demonstrate that oP Na2MoSe4 has a direct bandgap at the Γ point that is suitable for optoelectronics. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic–inorganic materials chemically analogous to Na2MoSe4.