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

doi:10.1016/j.commatsci.2018.05.019

CORC > 兰州理工大学 > 兰州理工大学 > 省部共建有色金属先进加工与再利用国家重点实验室

	Effects of diverse metal adsorptions on the electronic and optical properties of the β-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
	2018-08-01
卷号	151 页码:296-306
关键词	Adsorption Calculations Corrosion Dielectric losses Electronic structure Energy gap Microelectronics Nitrides Reflection Silicon nitride Stability Structural properties Surface structure Electronic and optical properties First principles First-principles calculation First-principles study Reflectivity spectra Semiconductor properties Structural stabilities Surface adsorption
ISSN号	09270256
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 (β-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 β-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 × 104 cm−1, 4.94 × 104 cm−1 and 3.53 × 104 cm−1 for Na-, Mg- and Ca-adsorption, decreasing by 10.0%, 18.6% and 41.8% in contrast to clean surface, 6.07 × 104 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. © 2018
语种	英语
出版者	Elsevier B.V., Netherlands
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/114125]
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
作者单位	1.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metal, Lanzhou University of Technology, Lanzhou; 730050, China; 2.Key Laboratory of Nonferrous Metal Alloys and Processing, Ministry of Education, Lanzhou University of Technology, Lanzhou; 730050, 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 β-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 β-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 β-Si3N4 (200) surface: A first-principles study".Computational Materials Science 151(2018):296-306.