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
刊名	Nanoscience and Nanotechnology Letters
	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.