Materials Design of Solar Cell Absorbers Beyond Perovskites and Conventional Semiconductors via Combining Tetrahedral and Octahedral Coordination
© 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
| Veröffentlicht in: | Advanced materials (Deerfield Beach, Fla.). - 1998. - 31(2019), 17 vom: 07. Apr., Seite e1806593 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2019
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| Zugriff auf das übergeordnete Werk: | Advanced materials (Deerfield Beach, Fla.) |
| Schlagworte: | Journal Article coordination number first-principles calculation solar cell spinel |
| Zusammenfassung: | © 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. 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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| Beschreibung: | Date Revised 01.10.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1521-4095 |
| DOI: | 10.1002/adma.201806593 |