Ag,O共掺实现p型氮化铝纳米管电子结构的第一性原理研究

人工晶体学报 ›› 2022, Vol. 51 ›› Issue (3): 471-476.

Ag,O共掺实现p型氮化铝纳米管电子结构的第一性原理研究

熊明姚^1,2, 张锐^1,2, 文杜林^1,2, 苏欣^1,2

1.伊犁师范大学物理科学与技术学院,伊宁 835000;
2.伊犁师范大学新疆凝聚态相变与微结构实验室,伊宁 835000

收稿日期:2021-11-19 出版日期:2022-03-15 发布日期:2022-04-11
通讯作者: 苏欣,博士,副教授。E-mail:suxin_phy@sina.com
作者简介:熊明姚(1996—),男,新疆维吾尔自治区人,硕士研究生。E-mail:809136346@qq.com
基金资助:
新疆自治区天山英才计划第三期;新疆维吾尔自治区物理学重点学科开放课题(XJZDXK-phy201810);新疆维吾尔自治区“十三五”重点学科资助;新疆自治区天池博士计划

Frist-Principles Study on Electric Structure of Ag-O Co-Doped p-Type AlN Nanotubes

XIONG Mingyao^1,2, ZHANG Rui^1,2, WEN Dulin^1,2, SU Xin^1,2

1. School of Physical Science and Technology, Yili Normal University, Yining 835000, China;
2. Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter Physics, Yili Normal University, Yining 835000, China

Received:2021-11-19 Online:2022-03-15 Published:2022-04-11

摘要/Abstract

摘要： 基于第一性原理的平面波超软赝势法对(6, 0)单壁氮化铝纳米管、Ag掺杂,以及Ag和O共掺纳米管进行了几何结构优化。计算讨论了掺杂前后氮化铝纳米管的能带结构、态密度和差分电荷密度。研究显示:本征氮化铝纳米管、Ag掺杂和Ag-O共掺氮化铝纳米管的带隙分别为2.49 eV、1.84 eV和1.80 eV。掺杂构型仍然保持半导体特性,Ag掺杂氮化铝纳米管的价带顶贯穿费米能级从而形成简并态,实现了氮化铝纳米管的p型掺杂,但Ag-4d态和N-2p态电子轨道间有强烈的杂化效应,Ag的单掺总体上是不稳定的。O掺入后,Ag与O之间的吸引作用克服了Ag原子之间的排斥作用,使Ag在氮化铝纳米管中的掺杂更加稳定;共掺纳米管体系的带隙相较于单掺纳米管体系更加窄化,导电性进一步增强。Ag和O共掺有望成为获得p型氮化铝纳米管的有效方法。

关键词: 氮化铝纳米管, 半导体, 共掺, p型掺杂, 电子结构, 第一性原理

Abstract: Based on the first-principles plane wave ultrasoft pseudopotential method, the geometric structure of (6, 0) single-wall aluminum nitride nanotubes, Ag doped, and Ag-O co-doped nanotubes were optimized.This work discusses the energy band structure, density of states and differential charge density of aluminum nitride nanotubes before and after doping. The results show that the band gaps of intrinsic AlN nanotubes, Ag doped AlN nanotubes and Ag-O co-doped aluminum nitride nanotubes are 2.49 eV, 1.84 eV and 1.80 eV. All doping configurations still preserve semiconductor characteristics. Based on the present discussion, the top of the valence band of Ag doped AlN nanotubes penetrates through the Fermi level to form a degenerate state, which realizes the p-type doping of AlN nanotubes. However, there is a strong hybrid effect between the electronic orbitals of Ag-4d state and N-2p state,the mono-doping of Ag is in general energetically unfavorable. After O doping, Ag and O attracts each other to overcome the repelling of acceptor Ag atoms, which makes the doping of Ag in AlN nanotubes more stable; the band gap of co-doped nanotube system is narrower than that of single doped nanotube system, and the conductivity is further enhanced. Ag-O co-doping is expected to be an effective method to obtain p-type AlN nanotubes.

Key words: AlN nanotube, semiconductor, co-doping, p-type doping, electronic structure, first-principle

中图分类号:

O562

熊明姚, 张锐, 文杜林, 苏欣. Ag,O共掺实现p型氮化铝纳米管电子结构的第一性原理研究[J]. 人工晶体学报, 2022, 51(3): 471-476.

XIONG Mingyao, ZHANG Rui, WEN Dulin, SU Xin. Frist-Principles Study on Electric Structure of Ag-O Co-Doped p-Type AlN Nanotubes[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(3): 471-476.

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