Structure and electronic properties of saturated and unsaturated gallium nitride nanotubes

Journal Article · Thu Nov 05 00:00:00 EST 2009 · Journal of Physical Chemistry C, 113(44):19281-19285

DOI:https://doi.org/10.1021/jp907657z· OSTI ID:969615

Wang, Zhiguo; Wang, Shengjie; Li, Jingbo; Gao, Fei; Weber, William J

The atomic and electronic structures of saturated and unsaturated GaN nanotubes along the [001] direction with (100) lateral facets are studied using first-principles calculations. Atomic relaxation of nanotubes shows that appreciable distortion occurs in the unsaturated nanotubes. All the nanotubes considered, including saturated and unsaturated ones, exhibit semiconducting, with a direct band gap. Surface states arisen from the threefold-coordinated N and Ga atoms at the lateral facets exist inside the bulk-like band gap. When the nanotubes saturated with hydrogen, these dangling bond bands are removed from the band gap, but the band gap decreases with increasing the wall thickness of the nanotubes.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 969615
• Report Number(s): PNNL-SA-69146; 8208; KC0201020; TRN: US201001%%855
• Journal Information: Journal of Physical Chemistry C, 113(44):19281-19285, Vol. 113, Issue 44; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
ATOMS
ELECTRONIC STRUCTURE
GALLIUM NITRIDES
HYDROGEN
NANOTUBES
RELAXATION
THICKNESS
Structure properties
Electronic properties
Nanotubes
Gallium nitride
Environmental Molecular Sciences Laboratory