Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5450301 | Physica E: Low-dimensional Systems and Nanostructures | 2017 | 13 Pages |
Abstract
Using density functional theory, we have investigated Si/O/Al/P atoms doped (5,0)BNNTs with SW defects. We have mainly found that Si/O/Al/P have improved the stability of (5,0)BNNTs with SW defects. In view of Mulliken charge, we have thought Si/O/Al/P atoms have donated electrons (charge +e state or charge âe state) to nanotubes, contributing BNNTs with SW defects to stable. Meanwhile, from the aspect of energy band structure and DOS, we have further explained the reason. We have considerred that stability of doped structures has related to hybridization between doped atom and BNNTs. The stability has changed with changing the degree of hybridization. Moreover, B atom can play a crucial role in the insertion of Si/O/Al/P atom into (5,0)BNNTs with SW defects.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
KeJing Li, JinQian Ye, Juan Zhang, XiYuan Wang, QingYi Shao,