Electronic and optical properties of bulk Zn2VN3 ternary nitride: First-principles investigation

To explore the scope of the application and provide theoretical guidance of Zn2VN3 ternary nitride, the first principles calculation based on density functional theory (DFT) was carried out. We have predicted the structural, electronic, and optical properties using the approximations (GGA-PBE) and (TB-mBJ) as implemented in the WIEN2k code. Zn2VN3 belong to the wurtzite-derived orthorhombic structure Cmc21 (space group 36). The phonon density of states (PHDOS) combined to the formation energy value (-1.67 eV) confirms the dynamic and thermodynamic stability of Zn2VN3. The results of the electronic structure indicate the p-type semiconductor behavior with a direct 1.52, 1.91 eV and indirect 1.72, 2.1 eV band gap using (GGA-PBE) and (TB-mBJ) approximations, respectively. Based on optical properties calculated in parallel and perpendicular directions, the results show an anisotropicity of these properties. The absorption coefficient demonstrates the transparency of this material in the IR region confirmed by the reflectivity suggesting it's use as anti-reflecting coating. Moreover, the important absorption in the visible and UV region implies the efficient use of Zn2VN3 in solar cells and optoelectronic devices.