Comparative studies of wurtzite and zincblende indium nitride/yttria-stabilized zirconia interfacial and electronic properties by first-principles calculations

摘要

By first-principles calculations, we carried out a comparative investigation of the hexagonal InN (0001)/yttria-stabilized zirconia (YSZ) (111) and cubic InN (111)/YSZ (111) interfaces. The calculated adsorption energies provide greater stability of hexagonal-phase InN than of the cubic one. The relatively large diffusion lengths in the N polarity case make it possible for adatoms to migrate and grow an atomically flat surface. The hexagonal interface has a smaller effective mass, and a highly dispersed band will lead to good electrical conductivity and strong delocalized bonds. This research provides fundamental understanding of the atomic structural and electronic properties of InN/YSZ interfaces. (C) 2018 The Japan Society of Applied Physics