期刊
ACS NANO
卷 2, 期 11, 页码 2410-2414出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn8004872
关键词
semiconductor nanowire; semiconductor nanotube; surface-to-volume ratio; size effect; first-principles calculations
The electronic properties of semiconductor (SiC, GaN, BN, ZnO, ZnS, and CdS) nanowires and nanotubes were investigated using first-principles calculations based on density functional theory and generalized gradient approximation. Different size or surface-to-volume ratio dependences were found for the II-VI (ZnO, ZnS, and 05) and IV-IV (SiC) and III-V (GaN and BN) nanostructures. For SiC, GaN, and BN nanostructures, the band gap decreases with the increase of the surface-to-volume ratio or the reduction of the diameter, while for ZnO, ZnS, and CdS nanostructures, the band gap increases with the increase of surface-to-volume ratio or the reduction of the diameter. The mechanism is attributed to the competition between the interaction from dangling p-like and or states and the quantum confinement effect.
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