Effects of diverse metal adsorptions on the electronic and optical properties of the beta-Si3N4 (200) surface: A first-principles study

doi:10.1016/j.commatsci.2018.05.019

	Effects of diverse metal adsorptions on the electronic and optical properties of the beta-Si3N4 (200) surface: A first-principles study
	Lu, Xuefeng 1,2; Gao, Xu 1; Ren, Junqiang 1; Li, Cuixia 1,2; Guo, Xin 1; Yan, Xiaobin 1; La, Peiqing 1,2
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2018-08
卷号	151 页码:296-306
关键词	Hexagonal silicon nitride Surface adsorption Electronic structures Optical properties First-principles
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2018.05.019
英文摘要	We use first-principles calculations in this contribution to study electronic structures and optical properties, especially absorption and reflectivity spectra, dielectric constant and loss function of Li, Na, K, Be, Mg, Ca and Al adsorption behaviors on (2 0 0) surface of hexagonal silicon nitride (beta-Si3N4). The lower adsorption energy of - 3.931 eV for Ca-adsorbed surface indicates that it has more excellent structural stability. The seven kinds of adsorptions are all featured by chemisorption with commonly negative value of adsorption energy, implying relatively abated capacity of defending the chemical corrosion formed by metals mentioned above. Band gaps of surfaces with different adsorptions are 0.113 eV, 0.099 eV, 0.113 eV, 0.147 eV, 0.154 eV, 0.151 eV and 0.111 eV for Li-, Na-, K-, Be-, Mg-, Ca- and Al-adsorbed surface structure, respectively, along with 0.143 eV for clean surface of beta-Si3N4, which leads more efficient measures of potential for obtaining outstanding semiconductor properties for materials. Moreover, absorption spectra curve of surface drops to a lower peak value of 5.46 x 10(4) cm(-1), 4.94 x 10(4) cm(-1) and 3.53 x 10(4) cm(-1) for Na-, Mg- and Ca-adsorption, decreasing by 10.0%, 18.6% and 41.8% in contrast to clean surface, 6.07 x 10(4) cm(-1), respectively, in which the surface carries decreased reflectivity spectra and dielectric loss that are greatly valued and expected in solar cell industry, indicating its broader application potential in photoelectric and microelectronics devices fields.
资助项目	National Natural Science Foundation of China[51662026][51402142][51561020] ; China Postdoctoral Science Foundation[2015M572615][2016T90959] ; Gansu Provincial Youth Science and Technology Fund Projects[1606RJZA157][1610RJZA005][1610RJZA014] ; Program for Hong Liu Young Teachers in Lanzhou University of Technology[Q201401] ; State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals[SKLAB02015010][SKLAB02015011]
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000434465200033
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32519]
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	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, Minist Educ, Key Lab Nonferrous Met Alloys & Proc, Lanzhou 730050, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Lu, Xuefeng,Gao, Xu,Ren, Junqiang,et al. Effects of diverse metal adsorptions on the electronic and optical properties of the beta-Si3N4 (200) surface: A first-principles study[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,151:296-306.
APA	Lu, Xuefeng.,Gao, Xu.,Ren, Junqiang.,Li, Cuixia.,Guo, Xin.,...&La, Peiqing.(2018).Effects of diverse metal adsorptions on the electronic and optical properties of the beta-Si3N4 (200) surface: A first-principles study.COMPUTATIONAL MATERIALS SCIENCE,151,296-306.
MLA	Lu, Xuefeng,et al."Effects of diverse metal adsorptions on the electronic and optical properties of the beta-Si3N4 (200) surface: A first-principles study".COMPUTATIONAL MATERIALS SCIENCE 151(2018):296-306.