The electronic properties of zinc blende, wurtzite, and rotationally twinned InP nanowires were studied using first-principles calculations. The results show that all the simulated nanowires exhibit a semiconducting character, and the band gap decreases with increasing the nanowire size. The band gap difference between the zinc blende, wurtzite, and twinned InP nanowires and a bulk InP can be described by several formulas proportional to the diameter of nanowires. The valence band maximum (VBM) and conduction band minimum (CBM) originate 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 has no effect on the electronic properties of thin InP nanowires.
Revised: December 22, 2010 |
Published: December 17, 2010
Citation
Li D., Z. Wang, and F. Gao. 2010.First-principles study of the electronic properties of wurtzite, zinc-blende, and twinned InP nanowires.Nanotechnology 21, no. 50:Art. No. 505709.PNNL-SA-76282.doi:10.1088/0957-4484/21/50/505709