Theoretical Research of Electronic Structures and Optical Properties of beta-Si-2[Si(1-x)Ybx]N-4 (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 beta-Si-2[Si(1-x)Ybx]N-4 (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
卷号	5 期号:12 页码:1237-1244
关键词	beta-Si3N4 Doping Electron Density Difference Optical Properties
ISSN号	1941-4900
DOI	10.1166/nnl.2013.1711
英文摘要	We have calculated the electronic structure, atomic bonding and optical properties of Yb-doped beta-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 -210.4, -204.6, -200.6 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.
资助项目	Natural Science Foundation of Gansu Province-B class[1212RJYA004] ; National Natural Science Foundation of China[51164022] ; Gansu Provincial Department of Construction Project[1201ZTC042] ; Natural Science Foundation of Gansu Province[1014RJZA027]
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER SCIENTIFIC PUBLISHERS
WOS记录号	WOS:000328566300004
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/34566]
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
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
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 beta-Si-2[Si(1-x)Ybx]N-4 (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 beta-Si-2[Si(1-x)Ybx]N-4 (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 beta-Si-2[Si(1-x)Ybx]N-4 (x=1/4, 1/2 and 3/4) Based on the First-Principles Calculations".NANOSCIENCE AND NANOTECHNOLOGY LETTERS 5.12(2013):1237-1244.