First-principles study of the electronic properties of wurtzite, zinc-blende, and twinned InP nanowires

Journal Article · Fri Dec 17 00:00:00 EST 2010 · Nanotechnology, 21(50):Art. No. 505709

DOI:https://doi.org/10.1088/0957-4484/21/50/505709· OSTI ID:1000791

Li, Dengfeng; Wang, Zhiguo; Gao, Fei

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1000791
• Report Number(s): PNNL-SA-76282; KC0201020; TRN: US201101%%485
• Journal Information: Nanotechnology, 21(50):Art. No. 505709, Vol. 21, Issue 50
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
77 NANOSCIENCE AND NANOTECHNOLOGY
QUANTUM WIRES
ELECTRONIC STRUCTURE
ZINC SULFIDES
INDIUM PHOSPHIDES
TWINNING
ENERGY GAP
Nanowires
Electronic properties
InP
Ab initio method