标题:Role of cross section on the stability and electronic structure of Ag-doped ZnO nanowires
作者:Li, Yanlu; Zhao, Xian; Fan, Weiliu; Sun, Honggang; Cheng, Xiufeng
作者机构:[Li, Yanlu; Fan, Weiliu] Shandong Univ, Dept Chem & Chem Engn, Jinan 250100, Peoples R China.; [Zhao, Xian; Sun, Honggang; Cheng, Xiufeng] Shandong 更多
通讯作者:Fan, W
通讯作者地址:[Fan, WL]Shandong Univ, Dept Chem & Chem Engn, Jinan 250100, Peoples R China.
来源:JOURNAL OF NANOPARTICLE RESEARCH
出版年:2012
卷:14
期:3
DOI:10.1007/s11051-012-0739-2
关键词:ZnO nanowires; Ag doping; Stability; Electronic structure; Cross; section; Density functional theory
摘要:Semiconductor nanowires (NWs) exhibit tunable physical properties intrinsically related to their reduced dimensionality, quantum size effect, morphology, and surface effects. By using density functional theory, we investigated the cross-sectional effect on the electronic structure of Ag-doped ZnO NWs. Three types of NWs have been considered: hexagonal cross-sectional ZnO NWs with zigzag and armchair surfaces, respectively, and triangular cross-sectional ZnO NW with zigzag surface. The results show that Ag prefers to substitute surface Zn atoms and induces typical p-type characteristic for all kinds of NWs. Moreover, single Ag doping could create a much shallower acceptor with a smaller hole effective mass in triangular ZnO NW than in the two hexagonal ZnO NWs. With the increase of Ag concentration, the p-type doping becomes much less effective overall. However, double Ag substituting in the zigzag surface of triangular ZnO NW improves the p-type properties, while substituting in the angle site seriously damage the p-type conduction. As the triangular ZnO NWs and prismatic ZnO nanoparticles have been synthesized recently, on the basis of our results, we expect that effective p-type could be achieved via incorporating Ag in triangular ZnO NWs experimentally.
收录类别:EI;SCOPUS;SCIE
WOS核心被引频次:4
Scopus被引频次:5
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84862828634&doi=10.1007%2fs11051-012-0739-2&partnerID=40&md5=3095b27bfe7c7157ce957a6c7bd120fc
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