Design of I-II-IV-VI semiconductors through element substitution

The thermodynamic stability limit and chemical trend

C. Wang, S. Chen, J.-H. Yang, L. Lang, H.-J. Xiang, X.-G. Gong, A. Walsh, S.-H. Wei

Research output: Contribution to journalArticle

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Abstract

Through element substitution in CuZnSnS, a class of kesterite-structured I-II-IV-VI semiconductors can be designed as novel functional materials. Using the first-principles calculations, we show that this element-substitution design is thermodynamically limited, that is, although I-II-IV-VI with I = Cu, Ag, II = Zn, Cd, Hg, IV = Si, Ge, Sn, and VI = S, Se, Te are stable quaternary compounds, those with II = Mg, Ca, Sr, Ba, IV =Ti, Zr, Hf, and VI = O are unstable against the phase-separation into the competing binary and ternary compounds. Three main phase-separation pathways are revealed. In general, we show that if the secondary II-VI or I-IV-VI phases prefer to have nontetrahedral structures, then the I-II-IV-VI semiconductors tend to phase separate. This finding can be used as a guideline for future design of new quaternary semiconductors.
Original languageEnglish
Pages (from-to)3411-3417
Number of pages7
JournalChemistry of Materials
Volume26
Issue number11
DOIs
Publication statusPublished - 10 Jun 2014

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Chemical elements
Phase separation
Thermodynamic stability
Substitution reactions
Functional materials
Semiconductor materials
IV-VI semiconductors

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Design of I-II-IV-VI semiconductors through element substitution : The thermodynamic stability limit and chemical trend. / Wang, C.; Chen, S.; Yang, J.-H.; Lang, L.; Xiang, H.-J.; Gong, X.-G.; Walsh, A.; Wei, S.-H.

In: Chemistry of Materials, Vol. 26, No. 11, 10.06.2014, p. 3411-3417.

Research output: Contribution to journalArticle

Wang, C, Chen, S, Yang, J-H, Lang, L, Xiang, H-J, Gong, X-G, Walsh, A & Wei, S-H 2014, 'Design of I-II-IV-VI semiconductors through element substitution: The thermodynamic stability limit and chemical trend', Chemistry of Materials, vol. 26, no. 11, pp. 3411-3417. https://doi.org/10.1021/cm500598x
Wang, C. ; Chen, S. ; Yang, J.-H. ; Lang, L. ; Xiang, H.-J. ; Gong, X.-G. ; Walsh, A. ; Wei, S.-H. / Design of I-II-IV-VI semiconductors through element substitution : The thermodynamic stability limit and chemical trend. In: Chemistry of Materials. 2014 ; Vol. 26, No. 11. pp. 3411-3417.
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AU - Wang, C.

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AU - Lang, L.

AU - Xiang, H.-J.

AU - Gong, X.-G.

AU - Walsh, A.

AU - Wei, S.-H.

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N2 - Through element substitution in CuZnSnS, a class of kesterite-structured I-II-IV-VI semiconductors can be designed as novel functional materials. Using the first-principles calculations, we show that this element-substitution design is thermodynamically limited, that is, although I-II-IV-VI with I = Cu, Ag, II = Zn, Cd, Hg, IV = Si, Ge, Sn, and VI = S, Se, Te are stable quaternary compounds, those with II = Mg, Ca, Sr, Ba, IV =Ti, Zr, Hf, and VI = O are unstable against the phase-separation into the competing binary and ternary compounds. Three main phase-separation pathways are revealed. In general, we show that if the secondary II-VI or I-IV-VI phases prefer to have nontetrahedral structures, then the I-II-IV-VI semiconductors tend to phase separate. This finding can be used as a guideline for future design of new quaternary semiconductors.

AB - Through element substitution in CuZnSnS, a class of kesterite-structured I-II-IV-VI semiconductors can be designed as novel functional materials. Using the first-principles calculations, we show that this element-substitution design is thermodynamically limited, that is, although I-II-IV-VI with I = Cu, Ag, II = Zn, Cd, Hg, IV = Si, Ge, Sn, and VI = S, Se, Te are stable quaternary compounds, those with II = Mg, Ca, Sr, Ba, IV =Ti, Zr, Hf, and VI = O are unstable against the phase-separation into the competing binary and ternary compounds. Three main phase-separation pathways are revealed. In general, we show that if the secondary II-VI or I-IV-VI phases prefer to have nontetrahedral structures, then the I-II-IV-VI semiconductors tend to phase separate. This finding can be used as a guideline for future design of new quaternary semiconductors.

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