Observation of Atom Population, Electronic Structures and Optical Properties of beta-Si-2[Si(1-x)Alx]N-4 (x=0, 1/4, 1/2 and 3/4) Based on the First-Principles Calculations

doi:10.1166/nnl.2012.1456

	Observation of Atom Population, Electronic Structures and Optical Properties of beta-Si-2[Si(1-x)Alx]N-4 (x=0, 1/4, 1/2 and 3/4) Based on the First-Principles Calculations
	Lu, Xuefeng; La, Peiqing; Wei, Yupeng; Guo, Xin; Nan, Xueli
刊名	NANOSCIENCE AND NANOTECHNOLOGY LETTERS
	2012-12
卷号	4 期号:12 页码:1160-1165
关键词	First-Principles Atom Population Electronic Structures Optical Properties
ISSN号	1941-4900
DOI	10.1166/nnl.2012.1456
英文摘要	The atom population, electronic structures, and optical properties of beta-Si-2[Si(1-x)Alx]N-4 (x = 0, 1/4, 1/2 and 3/4) are analyzed using first-principles calculations with the generalized gradient approximation (GGA). Calculated formation energies are 3.1831, 5.9745, and 9.2447 eV, respectively, suggesting that the stability decreases gradually as the concentration of Al doping increases. The calculated band gaps are 4.213, 3.157, and 3.103, respectively, so the systems behave like semiconductors. The bond population value decreases with Al doping, indicating that a decline in bond strength of covalent bond occurs. Calculated static dielectric constants epsilon(0) obtained at the zero frequency limit of the real part of the dielectric function are 36.1, 40.7, and 35.4, respectively, implying their potential applications in electronic and optical components. The absorption band ranging from 5 to 16 eV changes a little narrow and splits into two peaks located at 9.78 and 11.23 eV for x = 3/4, accompanying a red-shift. In theoretical electron energy loss spectra, the values of host peaks located at 20 eV decrease gradually and shift to the low energy as the concentration of Al doping increases.
资助项目	National Natural Science Foundation of China[51164022]
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:000314372900006
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/34808]
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	Lu, Xuefeng
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	Lu, Xuefeng,La, Peiqing,Wei, Yupeng,et al. Observation of Atom Population, Electronic Structures and Optical Properties of beta-Si-2[Si(1-x)Alx]N-4 (x=0, 1/4, 1/2 and 3/4) Based on the First-Principles Calculations[J]. NANOSCIENCE AND NANOTECHNOLOGY LETTERS,2012,4(12):1160-1165.
APA	Lu, Xuefeng,La, Peiqing,Wei, Yupeng,Guo, Xin,&Nan, Xueli.(2012).Observation of Atom Population, Electronic Structures and Optical Properties of beta-Si-2[Si(1-x)Alx]N-4 (x=0, 1/4, 1/2 and 3/4) Based on the First-Principles Calculations.NANOSCIENCE AND NANOTECHNOLOGY LETTERS,4(12),1160-1165.
MLA	Lu, Xuefeng,et al."Observation of Atom Population, Electronic Structures and Optical Properties of beta-Si-2[Si(1-x)Alx]N-4 (x=0, 1/4, 1/2 and 3/4) Based on the First-Principles Calculations".NANOSCIENCE AND NANOTECHNOLOGY LETTERS 4.12(2012):1160-1165.