Passivation effect of Cl, F and H atoms on CuIn0.75Ga0.25Se2 (1 1 2) surface

doi:10.1016/j.apsusc.2018.02.138

	Passivation effect of Cl, F and H atoms on CuIn0.75Ga0.25Se2 (1 1 2) surface
	Qi, Rong-fei 1; Wang, Zhao-hui 2; Tang, Fu-ling 1,3; Agbonkina, Itohan C.3; Xue, Hong-tao 1; Si, Feng-juan 1; Ma, Sheng-ling 1; Wang, Xiao-ka 1
刊名	Applied Surface Science
	2018-06-01
卷号	442 页码:650-657
关键词	Adsorption Atoms Bond length Calculations Chlorine Copper alloys Electronic properties Fermi level Gallium alloys Indium alloys Passivation Semiconductor alloys Surface reconstruction Surface states Adsorption energies Density of state Effect of adsorptions First-principles calculation Hexagonal close packed Passivation effect Self-passivation Surface state density
ISSN号	01694332
DOI	10.1016/j.apsusc.2018.02.138
英文摘要	Using the first-principles calculations within the density functional-theory (DFT) framework, we theoretically investigated the surface reconstruction, surface states near the Fermi level and their passivation on CuIn0.75Ga0.25Se2 (1 1 2) (CIGS) surface by chlorine, fluorine and hydrogen. Surface reconstruction appears on CIG-terminated CIGS (1 1 2) surface and it is a self-passivation. For the locations of Cl, F and H atoms adsorbing on Se-terminated CIGS (1 1 2) surface, four high symmetry adsorption sites: top sites, bridge sites, hexagonal close-packed (hcp) sites and faced centered cubic (fcc) sites were studied respectively. With the coverage of 0.5 monolayer (ML), Cl, F and H adatoms energetically occupy the top sites on the CIGS (112) surface. The corresponding adsorption energies were −2.20 eV, −3.29 eV, −2.60 eV, respectively. The bond length and electronic properties were analyzed. We found that the surface state density near the Fermi level was markedly diminished for 0.5 ML Cl, F and H adsorption on Se-terminated CIGS (1 1 2) surface at top sites. It was also found that H can more efficiently passivate the surface state density than Cl and F atoms, and the effect of adsorption of Cl atoms is better than that of F. © 2018 Elsevier B.V.
资助项目	Chinese Scholarship Council[201408625041]
WOS研究方向	Chemistry ; Materials Science ; Physics
语种	英语
出版者	Elsevier B.V., Netherlands
WOS记录号	WOS:000428294500075
状态	已发表
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/114527]
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	Tang, Fu-ling
作者单位	1.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Texas A&M Univ, Dept Elect Engn & Comp Sci, 700 Univ Blvd, Kingsville, TX 78363 USA 3.Texas A&M Univ, Dept Chem, 700 Univ Blvd, Kingsville, TX 78363 USA
推荐引用方式 GB/T 7714	Qi, Rong-fei,Wang, Zhao-hui,Tang, Fu-ling,et al. Passivation effect of Cl, F and H atoms on CuIn0.75Ga0.25Se2 (1 1 2) surface[J]. Applied Surface Science,2018,442:650-657.
APA	Qi, Rong-fei.,Wang, Zhao-hui.,Tang, Fu-ling.,Agbonkina, Itohan C..,Xue, Hong-tao.,...&Wang, Xiao-ka.(2018).Passivation effect of Cl, F and H atoms on CuIn0.75Ga0.25Se2 (1 1 2) surface.Applied Surface Science,442,650-657.
MLA	Qi, Rong-fei,et al."Passivation effect of Cl, F and H atoms on CuIn0.75Ga0.25Se2 (1 1 2) surface".Applied Surface Science 442(2018):650-657.