Defect physics in intermediate-band materials: Insights from an optimized hybrid functional

doi:10.1103/PhysRevB.96.165204

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院固体物理研究所

	Defect physics in intermediate-band materials: Insights from an optimized hybrid functional
	Han, Miaomiao 1,2,3; Zeng, Zhi 1,2; Frauenheim, Thomas 3; Deak, Peter 3
刊名	PHYSICAL REVIEW B
	2017-10-18
卷号	96 期号:16 页码:1-9
DOI	10.1103/PhysRevB.96.165204
文献子类	Article
英文摘要	Despite the efforts to implement the idea of a deep level impurity intermediate band (IB) into bulk solar cell materials, a breakthrough in efficiency increase has not yet been achieved. Taking Sn-doped CuGaS2 as an example, we investigate the problem here from the perspective of defect physics, considering all possible charge states of the dopant and its interaction with native defects. Using an optimized hybrid functional, we find that Sn-Ga has not only a donor-type (+/0), but also an acceptor-type (0/-) charge transition level. We estimate the probability of the optical transition of an electron from/to the neutral defect to/from the conduction-band edge to be about equal, therefore, the lifetimes of the excited carriers are probably quite short, limiting the enhancement of the photocurrent. In addition, we find that doping with Sn-Ga leads to the spontaneous formation of the intrinsic acceptor Cu-Ga defects which passivate the donor Sn-Ga and pin the Fermi level to a position (1.4 eV above the valence-band edge) where both defects are ionized. As a result, the possibility of absorption in the middle of the visible range gets lost. These two recombination and passivation mechanisms appear to be quite likely the case for other donors and other similar host materials as well, explaining some of the experimental bottlenecks with IB solar cells based on deep level impurities.
WOS关键词	SPECTRUM SOLAR ABSORPTION ; TOTAL-ENERGY CALCULATIONS ; CUGAS2 SINGLE-CRYSTALS ; AUGMENTED-WAVE METHOD ; OPTICAL-PROPERTIES ; CHALCOPYRITE SEMICONDUCTOR ; ELECTRICAL-PROPERTIES ; PHOTOVOLTAIC MATERIAL ; ELECTRONIC-STRUCTURE ; THIN-FILMS
WOS研究方向	Physics
语种	英语
WOS记录号	WOS:000413168200003
资助机构	special Funds for Major State Basic Research Project of China(973 ; special Funds for Major State Basic Research Project of China(973 ; special Funds for Major State Basic Research Project of China(973 ; special Funds for Major State Basic Research Project of China(973 ; NSFC(11204310 ; NSFC(11204310 ; NSFC(11204310 ; NSFC(11204310 ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; 2012CB933702) ; 2012CB933702) ; 2012CB933702) ; 2012CB933702) ; 11534012) ; 11534012) ; 11534012) ; 11534012) ; special Funds for Major State Basic Research Project of China(973 ; special Funds for Major State Basic Research Project of China(973 ; special Funds for Major State Basic Research Project of China(973 ; special Funds for Major State Basic Research Project of China(973 ; NSFC(11204310 ; NSFC(11204310 ; NSFC(11204310 ; NSFC(11204310 ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; China Scholarship Council ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; 2012CB933702) ; 2012CB933702) ; 2012CB933702) ; 2012CB933702) ; 11534012) ; 11534012) ; 11534012) ; 11534012)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/33822]
专题	合肥物质科学研究院_中科院固体物理研究所
作者单位	1.Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, Hefei 230031, Anhui, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China 3.Univ Bremen, Bremen Ctr Computat Mat Sci, D-28344 Bremen, Germany
推荐引用方式 GB/T 7714	Han, Miaomiao,Zeng, Zhi,Frauenheim, Thomas,et al. Defect physics in intermediate-band materials: Insights from an optimized hybrid functional[J]. PHYSICAL REVIEW B,2017,96(16):1-9.
APA	Han, Miaomiao,Zeng, Zhi,Frauenheim, Thomas,&Deak, Peter.(2017).Defect physics in intermediate-band materials: Insights from an optimized hybrid functional.PHYSICAL REVIEW B,96(16),1-9.
MLA	Han, Miaomiao,et al."Defect physics in intermediate-band materials: Insights from an optimized hybrid functional".PHYSICAL REVIEW B 96.16(2017):1-9.