Electronic property of intrinsic point defect system on beta-Si3N4 (0001) surface

doi:10.1142/S0217984921503590

	Electronic property of intrinsic point defect system on beta-Si3N4 (0001) surface
	Li, Lingxia; Lu, Xuefeng; Luo, Jianhua; Guo, Xin; Ren, Junqiang; Xue, Hongtao; Tang, Fuling
刊名	MODERN PHYSICS LETTERS B
	2021-07-30
卷号	35 期号:21
关键词	beta-Si3N4 electrical property vacancy interstitial defect
ISSN号	0217-9849
DOI	10.1142/S0217984921503590
英文摘要	The intrinsic point defect influence data for beta-Si3N4 by far are incomplete and experimental clarification is not easy. In this contribution, the effects of vacancy (V2c, V6h and VSi) and interstitial (IN and ISi) defects on the electronic properties of H-passivated beta-Si3N4 (0001) surface are explored based on density functional theory (DFT) calculation. The results show that it is easier to form N6h vacancy defects in the surface layer under Si-rich conditions. The existence of N vacancies makes the bottom of conduction bands shift downwards, and the top of valance band is away from Fermi level. The presence of VSi makes the system have the characteristics of p-type semiconductor, and the closer to the inner layer, the narrower the range of additional energy bands and the greater the degree of localization of electrons. The closer the Si atom vacancy is to the surface, the smaller the photon energy corresponding to the maximum absorption coefficient is. Compared with the N vacancy system, the Si vacancy system has higher reflection ability in the low energy region. For the interstitial defect systems, IN is easy to form on the surface layer, and ISi is easy to produce in the inner layer. The IN system has a new additional energy level at the Fermi level, and as the IN is closer to the inner layer, the energy range of the additional energy level is also narrower. In the ISi system, the new additional energy levels appear at the Fermi level and the intermediate band. The results have positive significance for the design of this advanced structural and functional integrated ceramics. The absorption coefficient and reflection coefficient of ISi-3 system are much higher than those of other systems when the energy is greater than 2.5 eV.
WOS研究方向	Physics
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000678524200012
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/148622]
专题	材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
作者单位	Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Non Ferrous Me, Dept Mat Sci & Engn, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Li, Lingxia,Lu, Xuefeng,Luo, Jianhua,et al. Electronic property of intrinsic point defect system on beta-Si3N4 (0001) surface[J]. MODERN PHYSICS LETTERS B,2021,35(21).
APA	Li, Lingxia.,Lu, Xuefeng.,Luo, Jianhua.,Guo, Xin.,Ren, Junqiang.,...&Tang, Fuling.(2021).Electronic property of intrinsic point defect system on beta-Si3N4 (0001) surface.MODERN PHYSICS LETTERS B,35(21).
MLA	Li, Lingxia,et al."Electronic property of intrinsic point defect system on beta-Si3N4 (0001) surface".MODERN PHYSICS LETTERS B 35.21(2021).