First-principle investigations with the thermoelectric study for monolayer of group III Nitrides (III = B, Al, Ga & In)

Since thermoelectric (TE) generators can convert heat directly into electricity, they have been the focus of extensive research. The TE properties of conventional inorganic and organic materials have significantly improved over the past few decades. Layered two-dimensional (2[Formula: see text]D) materials are a class of materials that have attracted much scientific interest as promising TE materials. Graphene, black phosphorus, transition metal dichalcogenides (TMDs), III–IV compounds, and MXenes are a few examples of the TE materials. Here, using density functional theory (DFT) and Boltzmann transport theory, a first-principles investigation of the TE properties of a number of monolayer 2D materials has been carried out. We have investigated the hexagonal monolayer of the group III–V family’s X-Nitrides, where X [Formula: see text] B, Al, Ga and In. We also studied the materials’ electronic properties, computing the projected density of states and band structures for each material. From the detailed investigation of lattice parameters, density of states and energy bands, we were able to demonstrate that only BN exhibits direct wide bandgap (4.64[Formula: see text]eV) amongst all. The Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit (ZT) were all evaluated using the semi-classical Boltzmann transport equation (BTE), which allowed us to obtain the temperature-dependent transport parameters for all the materials taken into consideration. The findings provide excellent evidence of this material’s potential as a TE material.