掺杂(硅、锗、锡)单壁碳纳米管的第一性原理研究

doi:10.11896/cldb.20120188

材料导报

2022, Vol. 36

Issue (9): 20120188-5 https://doi.org/10.11896/cldb.20120188

无机非金属及其复合材料

掺杂(硅、锗、锡)单壁碳纳米管的第一性原理研究

卢学峰^1,2,*, 王宽^1,2, 崔志红¹

1 兰州理工大学省部共建有色金属先进加工与再利用国家重点实验室,兰州 730050
2 兰州理工大学材料科学与工程学院,兰州 730050

First-principles Study of Doped (Silicon, Germanium, Tin) Single-wall Carbon Nanotubes

LU Xuefeng^1,2,*, WANG Kuan^1,2, CUI Zhihong¹

1 State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metal, Lanzhou University of Technology, Lanzhou 730050, China
2 College of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China

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摘要使用第一性原理研究了纯(5,5)单壁碳纳米管(SWCNTs)和掺杂(Si,Ge,Sn)SWCNTs的电子结构和光学性质。研究发现,与其他体系的带隙值相比,Sn掺杂体系的带隙值最小,为0.034 eV,该体系显示出了良好的半导体性能。差分电荷密度图显示掺杂后原子周围的局域性降低,说明碳原子与掺杂原子之间的键强度减弱。布居值分析表明Sn原子与C原子成键的共价性最弱。在吸收光谱中,掺杂体系的峰值均略有减小,并出现蓝移现象。此外,与未掺杂体系相比,Sn掺杂体系的吸收谱与反射谱峰值明显减小,这可允许更多的光通过涂层然后被太阳能电池吸收,使其作为增透膜材料在太阳能电池领域有广阔的应用前景。

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	卢学峰
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关键词: 单壁碳纳米管第一性原理掺杂电子结构光学性能

Abstract: In this present contribution, electronic structure and optical properties of pure (5,5) single-wall carbon nanotubes (SWCNTs) and doped (Si, Ge, Sn) SWCNTs are investigated by the first principles calculation. The results show that the bandgap of Sn doped system has a minimum value of 0.034 eV, compared with other systems, indicating the semiconductor performance. The charge difference density maps show that the locality around atoms decreases after doping, indicating that the bond strength between carbon atoms and doped atoms weakens.The population value analysis shows that the covalent bond between Sn atom and C atom is the weakest. In the absorption spectrum, the peak values of doping systems all decrease slightly and there is a phenomenon of blue shift. In addition, compared with those of the undoped system, the peak va-lues of absorption spectrum and reflection spectrum of Sn doped system are significantly reduced, which allows more light to pass through the coating and then be absorbed by solar cells, making it a promising application prospect in the field of solar cells as anti-reflection film material.

Key words: single-wall carbon nanotubes(SWCNTs) first-principles doping electronic structures optical properties

出版日期: 2022-05-10 发布日期: 2022-05-09

ZTFLH:

TB32

基金资助: 国家自然科学基金(51662026);沈阳材料科学国家实验室-兰州理工大学有色金属先进加工与再利用省部共建国家实验室联合基金(18LHPY001)

通讯作者: luxuefeng1979@163.com

作者简介: 卢学峰,兰州理工大学教授,硕士研究生导师,2014年毕业于西安交通大学,获得材料学博士学位,2017年美国伊利诺伊大学香槟分校访问学者,主要从事先进材料设计与计算,主持两项国家自然科学基金项目、两项中国博士后科学基金,国内外知名期刊发表SCI论文30多篇。
王宽,2018年至今,就读于兰州理工大学进行本科阶段学习,目前从事纳米材料的第一性原理研究。

引用本文:

卢学峰, 王宽, 崔志红. 掺杂(硅、锗、锡)单壁碳纳米管的第一性原理研究[J]. 材料导报, 2022, 36(9): 20120188-5.
LU Xuefeng, WANG Kuan, CUI Zhihong. First-principles Study of Doped (Silicon, Germanium, Tin) Single-wall Carbon Nanotubes. Materials Reports, 2022, 36(9): 20120188-5.

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http://www.mater-rep.com/CN/10.11896/cldb.20120188 或 http://www.mater-rep.com/CN/Y2022/V36/I9/20120188

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