Theoretical research of electronic structures and optical properties of -si2[si1-xybx]n4 (x = 1/4, 1/2 and 3/4) based on the first-principles calculations | |
Guo, Xin; La, Peiqing; Lu, Xuefeng; Wei, Yupeng; Nan, Xueli; He, Ling | |
刊名 | Nanoscience and Nanotechnology Letters
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2013-12-01 | |
卷号 | 5期号:12页码:1237-1244 |
关键词 | Calculations Carrier concentration Chemical bonds Doping (additives) Electron density measurement Electron energy loss spectroscopy Electronic structure -Si3N4 Density difference Electron energy loss spectrum First-principles calculation Optical dielectric constant Reflectivity spectra Theoretical research Zero-frequency limit |
ISSN号 | 19414900 |
DOI | 10.1166/nnl.2013.1711 |
英文摘要 | We have calculated the electronic structure, atomic bonding and optical properties of Yb-doped -Si3N4 with density functional theory (DFT). It is found that for x = 1/4, 1/2 and 3/4, the binding and formation energies are -2104, -2046, -2006 eV and 6.1, 12.0 and 15.9 eV, respectively, suggesting that the stability decreases gradually. Calculated electron density difference pictures indicate that the electron loss around the N atom, which is close to Yb1, becomes progressively to the electron gain, illustrating that the strength of the covalent bond of systems decreases after doping. Reflectivity spectra exhibit the characteristics of some isotropy. In theoretical electron energy loss spectra, the host peaks of doped systems locate at about 15, 12.7 and 12.3 eV at x = 1/4, 1/2 and 3/4, respectively, revealing that a red-shift phenomenon occurs after doping. The optical dielectric constants at the zero frequency limit of the real part are 10.8, 17.5 and 40.7, respectively, implying its fascinating applications in electronic and optical components. Copyright © 2013 American Scientific Publishers. All rights reserved. |
WOS研究方向 | Science & Technology - Other Topics ; Materials Science ; Physics |
语种 | 英语 |
出版者 | American Scientific Publishers, 25650 North Lewis Way, Stevenson Ranch, California, 91381-1439, United States |
WOS记录号 | WOS:000328566300004 |
内容类型 | 期刊论文 |
源URL | [http://ir.lut.edu.cn/handle/2XXMBERH/113209] ![]() |
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 | State Key Laboratory of Gansu Advanced Non-Ferrous Metal Materials, Lanzhou University of Technology, Lanzhou, 730050, China |
推荐引用方式 GB/T 7714 | Guo, Xin,La, Peiqing,Lu, Xuefeng,et al. Theoretical research of electronic structures and optical properties of -si2[si1-xybx]n4 (x = 1/4, 1/2 and 3/4) based on the first-principles calculations[J]. Nanoscience and Nanotechnology Letters,2013,5(12):1237-1244. |
APA | Guo, Xin,La, Peiqing,Lu, Xuefeng,Wei, Yupeng,Nan, Xueli,&He, Ling.(2013).Theoretical research of electronic structures and optical properties of -si2[si1-xybx]n4 (x = 1/4, 1/2 and 3/4) based on the first-principles calculations.Nanoscience and Nanotechnology Letters,5(12),1237-1244. |
MLA | Guo, Xin,et al."Theoretical research of electronic structures and optical properties of -si2[si1-xybx]n4 (x = 1/4, 1/2 and 3/4) based on the first-principles calculations".Nanoscience and Nanotechnology Letters 5.12(2013):1237-1244. |
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