First-principle study of the structural, electronic, and optical properties of SiC nanowires

doi:10.1088/1674-1056/26/5/057103

Abstract We preform first-principle calculations for the geometric, electronic structures and optical properties of SiC nanowires (NWs). The dielectric functions dominated by electronic interband transitions are investigated in terms of the calculated optical response functions. The calculated results reveal that the SiC NW is an indirect band-gap semiconductor material except at a minimum SiC NW (n=12) diameter, showing that the NW (n=12) is metallic. Charge density indicates that the Si-C bond of SiC NW has mixed ionic and covalent characteristics: the covalent character is stronger than the ionic character, and shows strong s-p hybrid orbit characteristics. Moreover, the band gap increases as the SiC NW diameter increases. This shows a significant quantum size and surface effect. The optical properties indicate that the obvious dielectric absorption peaks shift towards the high energy, and that there is a blue shift phenomenon in the ultraviolet region. These results show that SiC NW is a promising optoelectronic material for the potential applications in ultraviolet photoelectron devices.

Keywords: SiC first-principle calculation nanowires electronic structure

Received: 16 October 2016
Revised: 13 January 2017
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.90.+f	(Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures)
	78.67.-n	(Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61664008), the Special Research Funds for Discipline Construction of High Level University Project, China (Grant No. 2015SXTS02), the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (Grant Nos. 2015R1D1A1A01058991 and 2016R1A6A1A03012877).

Corresponding Authors: Fu-Chun Zhang, Woochul Yang
E-mail: zhangfuchun72@163.com;wyang@dongguk.edu

Cite this article:

Wei-Hu Zhang(张威虎), Fu-Chun Zhang(张富春), Wei-Bin Zhang(张伟斌), Shao-Lin Zhang(张绍林), Woochul Yang First-principle study of the structural, electronic, and optical properties of SiC nanowires 2017 Chin. Phys. B 26 057103

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First-principle study of the structural, electronic, and optical properties of SiC nanowires

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