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Effects of Single Vacancy on Electronic and Optical Properties for γ-Si3N4
Ying-chun Ding*,An-ping Xiang,Xiu-jun He,Xing-hua Zhu,Xiao-fei Hu
Author NameAffiliationE-mail
Ying-chun Ding* College of Optoelectronics Technology, Chengdu University of Information Technology, Chengdu 610225, China dyccqzx@yahoo.com.cn 
An-ping Xiang College of Optoelectronics Technology, Chengdu University of Information Technology, Chengdu 610225, China  
Xiu-jun He College of Optoelectronics Technology, Chengdu University of Information Technology, Chengdu 610225, China  
Xing-hua Zhu College of Optoelectronics Technology, Chengdu University of Information Technology, Chengdu 610225, China  
Xiao-fei Hu College of Optoelectronics Technology, Chengdu University of Information Technology, Chengdu 610225, China  
Abstract:
The energetics, electronic structures, and optical properties of several neutral vacancies for γ-Si3N4 are studied based on density function theory within the generalized gradient approximation. The binding and formation energies of nitrogen vacancy are smaller than that of silicon vacancies, implying that nitrogen vacancy can be easily formed in γ-Si3N4.Corresponding density of states of different point vacancies is analyzed. We concluded that the neutral silicon vacancies introduce the p-type carriers into the system, whereas single nitrogen vacancy leads to an n-type semiconductor. The results show indirect semiconductor of nitrogen vacancy for γ-Si3N4. The effects of optical properties are discussed on single vacancies for γ-Si3N4. For silicon vacancies, the materials have much higher static dielectric constants than these of nitrogen vacancy and perfect γ-Si3N4. The single nitrogen vacancy for γ-Si3N4 has no effects on absorption and reflection in visible and infrared light. For silicon vacancy, it is significantly increased.
Key words:  γ-Si3N4, Vacancy, Optical property
FundProject:
Effects of Single Vacancy on Electronic and Optical Properties for γ-Si3N4
丁迎春*,向安平,何修军,朱兴华,胡晓飞
摘要:
基于密度泛函理论的广义梯度近似方法研究了中性单点缺陷γ-Si3N4的能量、电子结构和光学性质. N缺陷的结合能和形成能比Si(8)和Si(4)位的都低,显示γ-Si3N4中N缺陷更易形成. 分析了各种缺陷情况下相应的态密度. Si缺陷能形成p型半导体,N缺陷使材料形成间接带隙的n型半导体. Si缺陷情况下,物质有相对大的静态介电常数,在可见光区和红外区,吸收和反射得到显著改善,但是N缺陷却没什么影响.
关键词:  γ-Si3N4,缺陷,光学性质
DOI:10.1088/1674-0068/23/02/201-206
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