Effects of vacancy on the electronic and optical properties of beta-Si3N4 by first-principles
Lu, Xuefeng; Luo, Jianhua; Yang, Panfeng; Ren, Junqiang; Guo, Xin; La, Peiqing
2019-12-30
发表期刊MODERN PHYSICS LETTERS B
ISSN0217-9849
卷号33期号:36
摘要We use a first-principles calculation to explore the effects of vacancies on structural, electronic and optical properties of beta-Si3N4 based on density functional theory (DFT). The results show that after optimization, the Si vacancy system of beta-Si3N4 is more difficult to produce than N vacancy system under the same thermodynamic conditions. The band gaps including N vacancy and Si vacancy systems are smaller than that of the perfect crystal. The charge density difference and population analysis show that the bonding near Si vacancy has stronger covalent property, whereas those near nitrogen vacancy have stronger ionic property. For Si vacancy system, the materials have much higher values of the imaginary part of the dielectric constant than those of N vacancies and perfect beta-Si3N4. The maximum value of the Si vacancy system in absorption and reflection spectra is lower than those in different nitrogen vacancy systems.
关键词beta-Si3N4 first principles vacancy electronic structure optical properties
DOI10.1142/S0217984919504517
收录类别SCI ; SCIE
语种英语
资助项目National Natural Science Foundation of China[51662026][51561020] ; Shenyang National Laboratory for Materials Science[18LHPY001] ; State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals[18LHPY001]
WOS研究方向Physics
WOS类目Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical
WOS记录号WOS:000504005800003
出版者WORLD SCIENTIFIC PUBL CO PTE LTD
来源库WOS
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符https://ir.lut.edu.cn/handle/2XXMBERH/64227
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
通讯作者Lu, Xuefeng
作者单位Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China
第一作者单位兰州理工大学
通讯作者单位兰州理工大学
第一作者的第一单位兰州理工大学
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GB/T 7714
Lu, Xuefeng,Luo, Jianhua,Yang, Panfeng,et al. Effects of vacancy on the electronic and optical properties of beta-Si3N4 by first-principles[J]. MODERN PHYSICS LETTERS B,2019,33(36).
APA Lu, Xuefeng,Luo, Jianhua,Yang, Panfeng,Ren, Junqiang,Guo, Xin,&La, Peiqing.(2019).Effects of vacancy on the electronic and optical properties of beta-Si3N4 by first-principles.MODERN PHYSICS LETTERS B,33(36).
MLA Lu, Xuefeng,et al."Effects of vacancy on the electronic and optical properties of beta-Si3N4 by first-principles".MODERN PHYSICS LETTERS B 33.36(2019).
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