Alloying of monolayer Zirconium Nitride with Magnesium and investigating its thermoelectric properties using DFT calculations

Thermoelectric materials include an extensive spectrum of solid-state compounds capable of converting thermal and electricity energies into each other. Due to their little harm to nature and their potential for fuel consumption reduction purposes, the thermoelectric materials have drawn great attentions in recent years. In this study, first-principle density functional theory (DFT) in conjunction with semi-classic Boltzmann transport theory is used to investigate the thermoelectric properties of Zirconium Nitride (ZrN) alloyed with different amounts of Magnesium. In order to show that the MgxZr(1-x)N alloy can act as a thermoelectric material its Seebeck coefficient, electrical conductivity, thermal conductivity, Hall coefficient, and thermoelectric power factor are studied. The Seebeck coefficient and electrical conductivity in the considered chemical potential and temperatures ranges have shown high values. In addition, it is found out that electronic contribution of thermal conductivity is one order of magnitude less in comparison with the other good thermoelectric materials.