期刊
PHYSICA B-CONDENSED MATTER
卷 432, 期 -, 页码 105-110出版社
ELSEVIER
DOI: 10.1016/j.physb.2013.09.051
关键词
Nanostructures; Electronic structure; Ab-initio calculations
Doping of several alkali and alkaline earth metals into sidewall of an armchair ZnO nanotube has been investigated by employing the density functional theory in terms of energetic, geometric, and electronic properties, It has been found that doping processes of the alkali and alkaline metals are endothermic and exothermic, respectively. Based on the results, contrary to the alkaline metal doping, the electronic properties of the tube are much more sensitive to alkali metal doping so that it is transformed from intrinsic semiconductor with HOMO-LUMO energy gap of 3.77 eV to an extrinsic semiconductor with the energy gap of similar to 1.11-1.95 eV. The doping of alkali and alkaline metals increases and decreases the work Function of the tube, respectively, which may influence the electron emission from the tube surface. (C) 2013 Elsevier B.V. All rights reserved
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