原子与分子物理学报2012，Vol.29Issue(2)：334-340,7.DOI:103969/j.issn.1000-0364.2012.02.024
第一性原理研究电场对BN纳米管电子结构的影响
Electric field effect on electronic structure of BN nanotubes:a first principles study
摘要
Abstract
The electronic structure of BN nanotube under electric field was studied using first principles calculations based on density functional theory (DFT). The relaxed structures in the presence of an electric field show that the interlayer distance along tube axis varies irregularly. The energy band structure is shifted towards the lower energy level?and the band gap is decreased significantly for both armchair and zigzag nanotubes by applied electric field. Furthermore, for armchair nanotube, the band gap transition from indirect-to-direct is observed. It can be found that there is obvious difference in partial density of states (PDOS) between half left and half right sides of nanotube. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) indicate that the positive and negative charges are spatial separated along the nanotube axis with the effect of electric field, and thus this can be considered as a pure material PN junction without doping.关键词
电子结构/第一性原理/BN纳米管Key words
electronic structure/first principles/BN nanotube分类
数理科学引用本文复制引用
何开华,郑广,王清波,陈琦丽,王希成..第一性原理研究电场对BN纳米管电子结构的影响[J].原子与分子物理学报,2012,29(2):334-340,7.基金项目
国家自然科学基金(41104054) （41104054）
