Thermoelectric investigation on Mg3N2 monolayer

The present work reports the investigation on electronic and thermoelectric properties of hexagonal monolayer Mg3N2. To study the geometrical, electronic and thermoelectric properties, we have utilized the first principle study within the frame work of density functional theory (DFT). The electronic properties are obtained in terms of the electronic band-structure and projected density of state (PDOS), which shows that the monolayer Mg3N2 lies in semiconductor regime with 0.91 eV direct energy bandgap. We also have obtained various thermoelectric properties like thermoelectric power (Seebeck coefficient), thermal and electrical conductivities and finally the figure of merit (ZT) by utilizing the semi-classical Boltzmann transport equations (BTE).