The electronic properties of zincblende, wurtzite, and rotationally twinned InP nanowires were studied using first-principles calculations. The results showed that all the simulated nanowires exhibit a semiconducting character, and the band gap decreased with increasing the nanowire size. The band gap difference between the zincblende, wurtzite, and twinned InP nanowires and bulk InP could be described by ΔEgwire = 0.88/D1.23, ΔEgwire = 0.79/D1.22 and ΔEgtwin = 1.3/D1.19, respectively, where D was the diameter of the nanowires. The valence band maximum and conduction band minimum originated mainly from the p-orbitals of the P atoms and s-orbitals of the In atoms at the core regions of the nanowires, respectively. The hexagonal (2H) stacking inside the cubic (3C) stacking had no effect on the electronic properties of thin InP nanowires.

First-Principles Study of the Electronic Properties of Wurtzite, Zinc-Blende, and Twinned InP Nanowires. D.Li, Z.Wang, F.Gao: Nanotechnology, 2010, 21[50], 505709