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
Source PublicationMODERN PHYSICS LETTERS B
ISSN0217-9849
Volume33Issue:36
AbstractWe 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.
Keywordbeta-Si3N4 first principles vacancy electronic structure optical properties
DOI10.1142/S0217984919504517
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaPhysics
WOS SubjectPhysics, Applied ; Physics, Condensed Matter ; Physics, Mathematical
WOS IDWOS:000504005800003
PublisherWORLD SCIENTIFIC PUBL CO PTE LTD
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/64227
Collection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
Corresponding AuthorLu, Xuefeng
AffiliationLanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China
First Author AffilicationLanzhou University of Technology
Corresponding Author AffilicationLanzhou University of Technology
First Signature AffilicationLanzhou University of Technology
Recommended Citation
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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