Design of I2-II-IV-VI4 semiconductors through element substitution: The thermodynamic stability limit and chemical trend

Congcong Wang, Shiyou Chen, Ji Hui Yang, Li Lang, Hong Jun Xiang, Xin Gao Gong, Aron Walsh, Su Huai Wei

Research output: Contribution to journalArticle

69 Citations (Scopus)

Abstract

Through element substitution in Cu2ZnSnS4, a class of kesterite-structured I2-II-IV-VI4 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 I2-II-IV-VI4 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 I2-IV-VI3 phases prefer to have nontetrahedral structures, then the I2-II-IV-VI4 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 - 2014 Jun 10

Fingerprint

Chemical elements
Thermodynamic stability
Substitution reactions
Semiconductor materials
Phase separation
Functional materials
Cu2ZnSnS4

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

Cite this

Wang, Congcong ; Chen, Shiyou ; Yang, Ji Hui ; Lang, Li ; Xiang, Hong Jun ; Gong, Xin Gao ; Walsh, Aron ; Wei, Su Huai. / Design of I2-II-IV-VI4 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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Design of I2-II-IV-VI4 semiconductors through element substitution : The thermodynamic stability limit and chemical trend. / Wang, Congcong; Chen, Shiyou; Yang, Ji Hui; Lang, Li; Xiang, Hong Jun; Gong, Xin Gao; Walsh, Aron; Wei, Su Huai.

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

Research output: Contribution to journalArticle

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AU - Wang, Congcong

AU - Chen, Shiyou

AU - Yang, Ji Hui

AU - Lang, Li

AU - Xiang, Hong Jun

AU - Gong, Xin Gao

AU - Walsh, Aron

AU - Wei, Su Huai

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