Structural and electronic properties of metal transition diselenides in volume from computational density-functional theory calculations

Abstract

In this study, the structural, electronic magnetic properties vanadium diselenide, chromium diselenide, molybdenum diselenide and tungsten diselenide compounds in volume hexagonal structure (2H) were calculated using the density functional theory. The calculated values of formation energies were−1.11 eV for vanadium diselenide, −0.94 eV for chromium diselenide, −1.12 eV for molybdenum diselenide and −1.02 eV for tungsten diselenide. All compounds are energetically stable since their formation energies are negative. The band structure shows that vanadium diselenide compound have a ferromagnetic halfmetallic character and magnetic moment of 1.0 µB/cell. chromium diselenide compound present metallic behavior and magnetic moment of 0.0 µB/cell. Finally, molybdenum diselenide and tungsten diselenide exhibits an indirect Γ-K semiconductor behavior. The four-transition metal diselenides compounds in the 2H structure considered in this investigation have applications in spintronics, micro-electronics, optoelectronics and battery-based energy storage devices.