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

doi:10.1166/nnl.2013.1711

	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
	2013-12-01
发表期刊	Nanoscience and Nanotechnology Letters
ISSN	19414900
卷号	5 期号:12 页码:1237-1244
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.
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
DOI	10.1166/nnl.2013.1711
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:000328566300004
出版者	American Scientific Publishers, 25650 North Lewis Way, Stevenson Ranch, California, 91381-1439, United States
EI入藏号	20135217133490
EI主题词	Optical properties
EI分类号	932 High Energy Physics ; Nuclear Physics ; Plasma Physics - 931.1 Mechanics - 921 Mathematics - 801.4 Physical Chemistry - 801 Chemistry - 741.1 Light/Optics - 723 Computer Software, Data Handling and Applications - 721 Computer Circuits and Logic Elements - 701.1 Electricity: Basic Concepts and Phenomena
来源库	Compendex
分类代码	932 High Energy Physics; Nuclear Physics; Plasma Physics - 931.1 Mechanics - 921 Mathematics - 801.4 Physical Chemistry - 801 Chemistry - 741.1 Light/Optics - 723 Computer Software, Data Handling and Applications - 721 Computer Circuits and Logic Elements - 701.1 Electricity: Basic Concepts and Phenomena
引用统计	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/113209
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Guo, Xin
作者单位	Lanzhou Univ Technol, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China
第一作者单位	省部共建有色金属先进加工与再利用国家重点实验室
通讯作者单位	省部共建有色金属先进加工与再利用国家重点实验室
第一作者的第一单位	省部共建有色金属先进加工与再利用国家重点实验室
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.