掺杂(硅、锗、锡)单壁碳纳米管的第一性原理研究

doi:10.11896/cldb.20120188

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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

Published: 10 May 2022 Online: 2022-05-09

CLC number:

TB32

Fund:National Natural Science Foundation of China (51662026), and Joint Fund Between Shenyang National Laboratory for Materials Science and State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals of Lanzhou University of Technology(18LHPY001).

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	LU Xuefeng
	WANG Kuan
	CUI Zhihong

Cite this article:

LU Xuefeng,WANG Kuan,CUI Zhihong. First-principles Study of Doped (Silicon, Germanium, Tin) Single-wall Carbon Nanotubes[J]. Materials Reports, 2022, 36(9): 20120188-5.

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http://www.mater-rep.com/EN/10.11896/cldb.20120188 OR http://www.mater-rep.com/EN/Y2022/V36/I9/20120188

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