Institutional Repository of Coll Mat Sci & Engn
| 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
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| 2019-12-30 | |
| Source Publication | MODERN PHYSICS LETTERS B
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| ISSN | 0217-9849 |
| Volume | 33Issue:36 |
| Abstract | 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. |
| Keyword | beta-Si3N4 first principles vacancy electronic structure optical properties |
| DOI | 10.1142/S0217984919504517 |
| Indexed By | SCI ; SCIE |
| Language | 英语 |
| Funding Project | 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 Research Area | Physics |
| WOS Subject | Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical |
| WOS ID | WOS:000504005800003 |
| Publisher | WORLD SCIENTIFIC PUBL CO PTE LTD |
| Source library | WOS |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | https://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 Author | Lu, Xuefeng |
| Affiliation | Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China |
| First Author Affilication | Lanzhou University of Technology |
| Corresponding Author Affilication | Lanzhou University of Technology |
| First Signature Affilication | Lanzhou 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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