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人工晶体学报 ›› 2017, Vol. 46 ›› Issue (7): 1343-1347.

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理论研究Stone-Wales缺陷和C掺杂对手性BN纳米带的带隙调控

徐祥福;赖国霞;朱伟玲;陈星源   

  1. 广东石油化工学院应用物理系,茂名,525000
  • 出版日期:2017-07-15 发布日期:2021-01-20
  • 基金资助:
    国家自然科学基金(61475195,11547201);广东省自然科学基金(2015A030313873)

Theoretical Study on Band Gap Modifying of Chiral BN Nanoribbon by the Stone-Wales Defects and C Doping

XU Xiang-fu;LAI Guo-xia;ZHU Wei-ling;CHEN Xing-yuan   

  • Online:2017-07-15 Published:2021-01-20

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.

关键词: BN纳米带;Stone-Wales缺陷;第一性原理;带隙调控

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.

Key words: 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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