The stability and electronic structures of Si/O/Al/P atom doped (5,0)boron nitrogen nanotubes with Stone-Wales defects: Density functional theory studies

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• 作者：KeJing Li ; ^{15735996309@163.com} ; JinQian Ye ; Juan Zhang ; XiYuan Wang ; QingYi Shao
• 关键词：Si/O/Al/P ; Stone-Wales ; Density functional theory studies
• 刊名：Physica E: Low-dimensional Systems and Nanostructures
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：87
• 期：Complete
• 页码：112-117
• 全文大小：1327 K
• 卷排序：87

文摘

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 −e 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.