| 理论研究Stone-Wales缺陷和C掺杂对手性BN纳米带的带隙调控 |
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| 引用本文： | 徐祥福,赖国霞,朱伟玲,陈星源. 理论研究Stone-Wales缺陷和C掺杂对手性BN纳米带的带隙调控[J]. 人工晶体学报, 2017, 46(7): 1343-1347 |
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| 作者姓名： | 徐祥福 赖国霞 朱伟玲 陈星源 |
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| 作者单位： | 广东石油化工学院应用物理系,茂名,525000 |
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| 基金项目： | 国家自然科学基金(61475195;11547201)，广东省自然科学基金(2015A030313873) |
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| 摘 要： | 通过第一性原理密度泛函理论的方法,研究了Stone-Wales 缺陷和C掺杂对手性BN纳米带的带隙调控.结果表明,Stone-Wales 缺陷使得BN纳米带的价带顶(VBM)和导带底(CBM)的占据态发生变化,从而引入了缺陷能级降低了带隙,但Stone-Wales 缺陷的个数对带隙的大小影响不明显.电子结构计算表明,带Stone-Wales 缺陷的BN纳米带的缺陷能级主要是由VBM附近形成N-N原子的类π键轨道和CBM附近形成B-B原子的类σ键分布决定.通过在带Stone-Wales 缺陷的BN纳米带中引入C掺杂改变杂质能级的分布,在VBM附近形成了C-C原子的类σ键轨道和CBM附近形成了C-B原子的类σ键,这样可以进一步降低BN纳米带的带隙,拓展了BN纳米带的应用.
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| 关 键 词： | BN纳米带 Stone-Wales缺陷 第一性原理 带隙调控, |
Theoretical Study on Band Gap Modifying of Chiral BN Nanoribbon by the Stone-Wales Defects and C Doping |
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| XU Xiang-fu,LAI Guo-xia,ZHU Wei-ling,CHEN Xing-yuan. Theoretical Study on Band Gap Modifying of Chiral BN Nanoribbon by the Stone-Wales Defects and C Doping[J]. Journal of Synthetic Crystals, 2017, 46(7): 1343-1347 |
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| Authors: | XU Xiang-fu LAI Guo-xia ZHU Wei-ling CHEN Xing-yuan |
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| Abstract: | Based on density functional theory, the band gap modulation of chiral BN nanoribbon by Stone-Wales defects and C doping was studied in this paper.The calculated results show that the Valence Band Maximum (VBM) and Conduction Band Minimum (CBM) of BN nanoribbon could be changed by appearance of Stone-Wales defects and the band gap decreases since the defect energy level is introduced, while the number of the Stone-Wales defects has little influence on band gap width.The electronic structure calculations show that the defect energy level of BN nanoribbon with Stone-Wales defect are decided by the N-N atoms π orbital nearby VBM and the B-B atoms σ bond nearby CBM.The impurity energy levels can be further introduced in the BN nanoribbon with Stone-Wales defect by C doping ,which generated by C-C atoms σ bond nearby VBM and C-B atoms σ bond nearby CBM to reduce the band gap of BN nanoribbon and expand its application. |
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| Keywords: | BN nanoribbon Stone-Wales defect first principle band gap modifying |
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