Studying the effects of the configuration of doped Al atoms on the conductive properties of boron nitride nanotube using density functional theory

被引：6
作者：
Tavangar, Zahra [1 ,2 ]
Hamadanian, Masood [1 ,2 ]
Basharnavaz, Hadi [1 ]
机构：
[1] Univ Kashan, Dept Phys Chem, Fac Chem, Kashan, Isfahan Provinc, Iran
[2] Univ Kashan, Inst Nano Sci & Nano Technol, Kashan, Iran
来源：
CHEMICAL PHYSICS LETTERS | 2017年 / 669卷
关键词：
2xAl doped boron nitride nanotube; Configuration; Electronic properties; Density functional theory; Fermi energy level; ELECTRICAL-CONDUCTIVITY; ELASTIC-MODULUS; ADSORPTION; NITROGEN; BEHAVIOR;
D O I：
10.1016/j.cplett.2016.12.026
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this paper, we study the effects of the configuration of two Al atoms doped into the unit cell of (7,0) BNNTs, on their structural and electronic properties in solid state using density functional theory methods. Also, all possible configurations for Al double doped (7,0) BNNT were investigated. The results showed that with Al doping, band gap decreased. Furthermore, an impurity state appears near the Fermi level when two Al atoms replace two boron atoms of adjacent layers. Contour plots of charge density distribution showed a protuberance surrounding N and B atoms adjacent to the substitute Al atoms. (C) 2016 Elsevier B.V. All rights reserved.
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页码：29 / 37
页数：9
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