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

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

中国物理B ›› 2017, Vol. 26 ›› Issue (5): 57103-057103.doi: 10.1088/1674-1056/26/5/057103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

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

1 Communication and Information Engineering College, Xi'an University of Science and Technology, Xi'an 710068, China;
2 College of Physics and Electronic Information, Yan'an University, Yan'an 716000, China;
3 Department of Physics, Dongguk University, Seoul 100715, Korea

收稿日期:2016-10-16 修回日期:2017-01-13 出版日期:2017-05-05 发布日期:2017-05-05
通讯作者: Fu-Chun Zhang, Woochul Yang E-mail:zhangfuchun72@163.com;wyang@dongguk.edu
基金资助:
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).

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

Wei-Hu Zhang(张威虎)¹, Fu-Chun Zhang(张富春)², Wei-Bin Zhang(张伟斌)³, Shao-Lin Zhang(张绍林)³, Woochul Yang³

1 Communication and Information Engineering College, Xi'an University of Science and Technology, Xi'an 710068, China;
2 College of Physics and Electronic Information, Yan'an University, Yan'an 716000, China;
3 Department of Physics, Dongguk University, Seoul 100715, Korea

Received:2016-10-16 Revised:2017-01-13 Online:2017-05-05 Published:2017-05-05
Contact: Fu-Chun Zhang, Woochul Yang E-mail:zhangfuchun72@163.com;wyang@dongguk.edu
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: SiC, first-principle calculation, nanowires, electronic structure

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.

Key words: SiC, first-principle calculation, nanowires, electronic structure

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

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)

张威虎, 张富春, 张伟斌, 张绍林. First-principle study of the structural, electronic, and optical properties of SiC nanowires[J]. 中国物理B, 2017, 26(5): 57103-057103.

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[J]. Chin. Phys. B, 2017, 26(5): 57103-057103.

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

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

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