Publication Date:
2016-07-08
Description:
Electronic structures and thermoelectric transport properties of α-NaFeO 2 -type d 0 -electron layered complex nitrides AMN 2 (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)N 2 exhibited isotropic electronic transport properties because of the contribution of the Sr 4 d orbitals to the conduction band minimums (CBMs) in addition to that of the Zr 4 d (Hf 5 d ) orbitals. Na(Nb,Ta)N 2 showed weak anisotropic electronic transport properties due to the main contribution of the Nb 4 d (Ta 5 d ) and N 2 p orbitals to the CBMs and no contribution of the Na orbitals.
Electronic ISSN:
2166-532X
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
