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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/adma.201806593
|2 doi
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|a pubmed24n0983.xml
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|a (NLM)30883950
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
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|a Wang, Jing
|e verfasserin
|4 aut
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|a Materials Design of Solar Cell Absorbers Beyond Perovskites and Conventional Semiconductors via Combining Tetrahedral and Octahedral Coordination
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|c 2019
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 01.10.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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|a Tetrahedral coordination structures, e.g. crystalline Si, GaAs, CdTe, and octahedral coordination structures, e.g. perovskites, represent two classes of successful crystal structures hitherto for solar cell absorbers. Here, via first-principles calculations and crystal symmetry analysis, the two classes of semiconductors are shown exhibiting complementary properties in terms of bond covalency/ionicity, optical property, defect tolerance, and stability, which are correlated with their respective coordination number. Therefore, a spinel structure is proposed, which combines tetrahedral and octahedral coordination into a single crystal structure, as an alternative to perovskite and conventional semiconductors for potential photovoltaic applications. The case studies of a class of 105 spinel AB2 X4 systems identify five spinel compounds HgAl2 Se4 , HgIn2 S4 , CdIn2 Se4 , HgSc2 S4 , and HgY2 S4 as promising solar cell absorbers. In particular, HgAl2 Se4 has suitable bandgap (1.36 eV by GW0 calculation), small direct-indirect bandgap difference (24 meV), appropriate carrier effective mass (me = 0.08 m0 , and mh = 0.69 m0 ), strong optical absorption, and high dynamic stability. This study suggests that crystal systems with mixed tetrahedral and octahedral coordination may open a viable route for emerging solar cell absorbers
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|a Journal Article
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|a coordination number
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|a first-principles calculation
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|a solar cell
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|a spinel
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|a Chen, Hangyan
|e verfasserin
|4 aut
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1 |
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|a Wei, Su-Huai
|e verfasserin
|4 aut
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| 700 |
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|a Yin, Wan-Jian
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Advanced materials (Deerfield Beach, Fla.)
|d 1998
|g 31(2019), 17 vom: 07. Apr., Seite e1806593
|w (DE-627)NLM098206397
|x 1521-4095
|7 nnns
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| 773 |
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|g volume:31
|g year:2019
|g number:17
|g day:07
|g month:04
|g pages:e1806593
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|u http://dx.doi.org/10.1002/adma.201806593
|3 Volltext
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