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Classification of MAOX Phases and Semiconductor Screening for Next-Generation Energy Conversion Ceramic Materials

Abstract

MAOX semiconductors, a family of layered oxycarbides, are discovered recently. [J. Phys. Chem. C 2018, 122, 14240-14247]. Shockley–Queisser (SQ) limit and the spectroscopic limited maximum efficiency (SLME) calculations show MAOX semiconductors can have fantastic theoretical efficiencies. Particularly, four MAOX semiconductors, La2CdS2C, La2HgS2C, Cr2MgO2C, and Cr2ZnO2C, are identified to be excellent solar absorbers with a 30% maximum efficiency and above. To classify 2121 MAOX phases and screen semiconductors, the computational screening scheme is proposed. SLME, a/c ratio, electron affinity (EA) and ionization potential (IP) / work function (WF) are found to be good descriptors for the design of MAOX solar cells. Linear relationships are found between a/c ratios and fundamental bandgaps with fixed M and O. The electronic properties of MAOX can be easily tuned with different metal cations and chalcogen anions. Additionally, the band alignment of MAOX is determined by A’s EA and WF.

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Publication details

The article was received on 25 Feb 2019, accepted on 12 Apr 2019 and first published on 13 Apr 2019


Article type: Paper
DOI: 10.1039/C9TC01078E
Citation: J. Mater. Chem. C, 2019, Accepted Manuscript

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    Classification of MAOX Phases and Semiconductor Screening for Next-Generation Energy Conversion Ceramic Materials

    Z. Wang, X. Chen and C. Niu, J. Mater. Chem. C, 2019, Accepted Manuscript , DOI: 10.1039/C9TC01078E

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