First principles study of electronic properties of gallium nitride nanowires grown along different crystal directions

Journal Article · Wed Dec 01 04:00:00 EST 2010 · Computational Materials Science, 50(2):Pages 344-348

DOI:https://doi.org/10.1016/j.commatsci.2010.08.024· OSTI ID:1007366

Wang, Zhiguo; Zhang, Chunlai; Li, Jingbo; Gao, Fei; Weber, William J

The electronic properties of hydrogen-saturated GaN nanowires with different orientations and sizes are investigated using first-principles calculations, and three types of nanowires oriented along the [001], [110] and [1-10] crystal directions are considered. The electronic properties show little dependence on orientation. The hydrogen-saturated GaN nanowires show semiconducting behavior with a direct band gap larger than that of bulk wurtzite GaN. Quantum confinement leads to a decrease in the band gap of the nanowires with increasing nanowire size. The [001]-oriented nanowires with hexagonal cross sections are energetically more favorable than the [100]- and [1-10]-oriented nanowires with triangular cross-sections.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1007366
• Report Number(s): PNNL-SA-74490; KC0201020
• Journal Information: Computational Materials Science, 50(2):Pages 344-348, Journal Name: Computational Materials Science, 50(2):Pages 344-348 Journal Issue: 2 Vol. 50
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CONFINEMENT
CROSS SECTIONS
Electronic properties
First principles study
GALLIUM NITRIDES
GaN
Nanowires
ORIENTATION