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.