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Issue 23, 2019
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Classification of MAOX phases and semiconductor screening for next-generation energy conversion ceramic materials

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Abstract

MAOX semiconductors, a family of layered oxycarbides, have recently been discovered [Z. Wang, X. Chen and C. Niu, J. Phys. Chem. C, 2018, 122, 14240–14247]. Spectroscopic limited maximum efficiency (SLME) calculations show that MAOX semiconductors can have fantastic theoretical efficiencies. In particular, four MAOX semiconductors, La2CdS2C, La2HgS2C, Cr2MgO2C, and Cr2ZnO2C, are identified to be excellent solar absorbers with maximum efficiencies of 30% and above. To classify 2121 MAOX phases and screen semiconductors, a computational screening scheme is proposed. The 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 absorber layers. Linear relationships are found between the 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.

Graphical abstract: Classification of MAOX phases and semiconductor screening for next-generation energy conversion ceramic materials

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Supplementary files

Article information


Submitted
25 Feb 2019
Accepted
12 Apr 2019
First published
13 Apr 2019

J. Mater. Chem. C, 2019,7, 6895-6899
Article type
Paper

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, 7, 6895
DOI: 10.1039/C9TC01078E

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