Anisotropic thermoelectric properties in layered complex nitrides with α-NaFeO₂-type structure

Electronic structures and thermoelectric transport properties of α-NaFeO2-type d0-electron layered complex nitrides AMN2 (A = Sr or Na; M = Zr, Hf, Nb, Ta) were evaluated using density-functional theory and Boltzmann theory calculations. Despite the layered crystal structure, all materials had three-dimensional electronic structures. Sr(Zr, Hf)N2 exhibited isotropic electronic transport properties because of the contribution of the Sr 4d orbitals to the conduction band minimums (CBMs) in addition to that of the Zr 4d (Hf 5d) orbitals. Na(Nb,Ta)N2 showed weak anisotropic electronic transport properties due to the main contribution of the Nb 4d (Ta 5d) and N 2p orbitals to the CBMs and no contribution of the Na orbitals.