Bulk and Layered MnTe Bandstructure Studies for Solar Cell Applications

Abstract

The structural, electronic, optical and thermoelectric properties of parent bulk (existing) MnTe and proposed novel layered MnTe have been investigated computationally utilizing the WIEN2K code and the Full-potential—Linearized Augmented Plane Wave approach using Density Functional Theory. In a novel layered MnTe, Mn and Te valence electrons occurs in the valence band maxima of these compounds in the low energy region (0–0.6 Ry). It is evident that the compounds exhibit a significant peak at the Fermi level, indicating their pure conductivity. In electron density plots the outlines surrounding Mn–Mn and Te–Te are indicative of covalent bonding among them. Then there is an existence of mmetallic bonding is seen by the separate contours of Mn and Te. The optical properties of optical conductivity, dielectric function, reflection, refraction and optical absorption are analysed and compared for bulk and layered MnTe to analyse its optical applications. The thermoelectric properties such as Seebeck Coefficient, power factor, thermal and electrical conductivity are computed and used to calculate the thermoelectric figure of merit of MnTe material in both phases. The results sound good for layered MnTe to be an effective photonic material.