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Defect physics in intermediate-band materials: Insights from an optimized hybrid functional
Han, Miaomiao1,2,3; Zeng, Zhi1,2; Frauenheim, Thomas3; Deak, Peter3
2017-10-18
Source PublicationPHYSICAL REVIEW B
Volume96Issue:16Pages:1-9
AbstractDespite 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.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organizationspecial Funds for Major State Basic Research Project of China(973 ; NSFC(11204310 ; China Scholarship Council ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; 2012CB933702) ; 11534012) ; special Funds for Major State Basic Research Project of China(973 ; NSFC(11204310 ; China Scholarship Council ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; 2012CB933702) ; 11534012)
DOI10.1103/PhysRevB.96.165204
WOS KeywordSPECTRUM SOLAR ABSORPTION ; TOTAL-ENERGY CALCULATIONS ; CUGAS2 SINGLE-CRYSTALS ; AUGMENTED-WAVE METHOD ; OPTICAL-PROPERTIES ; CHALCOPYRITE SEMICONDUCTOR ; ELECTRICAL-PROPERTIES ; PHOTOVOLTAIC MATERIAL ; ELECTRONIC-STRUCTURE ; THIN-FILMS
Indexed BySCI
Language英语
Funding Organizationspecial Funds for Major State Basic Research Project of China(973 ; NSFC(11204310 ; China Scholarship Council ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; 2012CB933702) ; 11534012) ; special Funds for Major State Basic Research Project of China(973 ; NSFC(11204310 ; China Scholarship Council ; Supercomputer Center of Northern Germany (HLRN)(hbc00017) ; 2012CB933702) ; 11534012)
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000413168200003
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Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/33822
Collection中科院固体物理研究所
Affiliation1.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
Recommended Citation
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.
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