文献类型：期刊文献

英文题名：Adsorption and diffusion of gold adatoms on boron nitride nanoribbons: A first-principles study

作者：Li, Guihua[1,2];Liu, Xiangdong[1,2];Zhang, Hongyu[3];Wang, Xiaopeng[1,2];Bu, Hongxia[1,2];Chen, Ming[1,2];Li, Feng[4];Zhao, Mingwen[1,2]

机构：[1]Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China;[2]Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China;[3]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[4]Taishan Univ, Sch Phys & Elect Engn, Tai An 271021, Shandong, Peoples R China

年份：2012

卷号：112

期号：10

外文期刊名：JOURNAL OF APPLIED PHYSICS

收录：;EI(收录号：20125015791842);WOS:【SCI-EXPANDED(收录号:WOS:000311969800119)】；

基金：This work is supported by the National Natural Science Foundation of China (Nos. 11075097, 11174215, and 11105085), the Natural Science Fund for Distinguished Young Scholars of Shandong Province (No. JQ201001), the China Postdoctoral Science Foundation under Grant No. 20100471537, and the Promotional Foundation for excellent young and middle-aged scientists of Shandong Province (No. BS2010CL044).

语种：英文

外文关键词：III-V semiconductors - Boron nitride - Calculations - Electronic structure - Nanoribbons - Energy gap - Diffusion - Gold compounds - Nitrides

摘要：We have carried out first-principles calculations to explore the adsorption and diffusion of Au adatoms on boron nitride nanoribbons (BNNRs). We found that Au adatoms prefer to locate at the edge B site of the ribbons for both armchair (A-) and zigzag (Z-) BNNRs. Different diffusion paths, such as diffusion from central region to edge site, along the subedge sites or along the edge sites, are considered. The unique atomic arrangement and electronic structures of Z-BNNRs make the Au adatom tend to migrate only to B edge site rather than to the both edges. Different from the cases of graphene nanoribbons, the energy barriers for A-BNNRs are higher than those of the corresponding paths for Z-BNNRs. The electronic structure calculations indicate the wide-band-gap features are preserved in the Au-doped BNNRs as the Au concentration is low. With the increase of Au concentration, the Au adatoms form an atomic chain along the B zigzag edge, resulting in band gap closure. These results are expected to provide useful information for the development of nanoscaled electronic devices based on BNNRs. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4766411]