期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 7, 页码 2907-2913出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp105446m
关键词
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资金
- National Natural Science Foundation of China [20773131]
- National Basic Research Program of China [2007CB815307]
- Science Foundation of the Fujian Province [E0210028]
- Chinese Academy of Sciences [KJCX2-YW-H01]
Incorporating silver in ZnO has attracted a lot of interest in recent years to fabricate p-type ZnO, as the naturally occurring ZnO is n-type material due to its native defects such as zinc interstitials and oxygen vacancies. In this work, the structural, electronic, and optical properties of pure and Ag-doped (8, 0) ZnO SWNTs were investigated by using density functional theory (DFT). The optimized structures present buckling side wall surfaces. The configurations with Ag atoms replacing Zn atoms are p-type semiconduction materials while the configuration with Ag atom added out of the surface of ZnO SWNTs is n-type semiconduction material. The optical properties based on dielectric function and absorption coefficient were discussed. It was found that the Ag-doped (8, 0) ZnO SWNTs have absorption in the visible-light region, and the absorption intensity is enhanced with the increase of Ag concentration. Our results indicate that the Ag-doped ZnO nanotubes could have a better performance as a photocatalyst. The calculations of Ag-doped ZnO slabs terminated with (10-10) surfaces are also presented to simulate the crystalline nanotubes synthesized in experiments, and the results are compared with that of ZnO SWNTs.
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