Thermodynamic stability of various phases of zinc tin oxides from ab initio calculations

Joohwi Lee; Seung-Cheol Lee; Cheol Seong Hwang; Jung-Hae Choi

doi:10.1039/C3TC30960F

Thermodynamic stability of various phases of zinc tinoxides from ab initio calculations†

Joohwi Lee,^ab Seung-Cheol Lee,^a Cheol Seong Hwang^b and Jung-Hae Choi*^a

* Corresponding authors

^a Electronic Materials Research Center, Korea Institute of Science and Technology, Seoul 136-791, Korea
E-mail: choijh@kist.re.kr
Fax: +82 2 958 6658
Tel: +82 2 958 5488

^b WCU Hybrid Materials Program, Department of Materials Science and Engineering, Inter-university Semiconductor Research Center, Seoul National University, Seoul 151-744, Korea

Abstract

Thermodynamic stabilities of various phases in ZnO–SnO₂ systems were investigated based on the Gibbs energy obtained from density functional theory (DFT) calculations. The pressure–temperature (p–T) phase diagram was determined; the coexistence of ZnO and SnO₂ was the most stable phase in the low temperature region at zero external pressure, while Zn₂SnO₄ with the inverse spinel structure and ZnSnO₃ with the lithium niobate structure were stable at the high temperature and high pressure region. Various octahedral configurations of the inverse spinel structures of Zn₂SnO₄ were considered. The calculated results showed feasible agreement with experimental data on the phase stability and explained well the experimental observation of the mixed state of Zn₂SnO₄, ZnO and SnO₂ at mid-range temperatures and pressures. Considering the atomic structures, bulk moduli and thermodynamic stabilities, the local density approximation calculations were found to describe experimental observations more accurately than the generalized gradient approximation calculations. The phase transitions in the ZnO–SnO₂ system were found to be dominated by the changes in both the Zn–O bond length and the coordination number of Zn, rather than changes in the bond length of Sn–O and the coordination number of Sn.

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DOI: https://doi.org/10.1039/C3TC30960F
Article type: Paper
Submitted: 22 May 2013
Accepted: 02 Aug 2013
First published: 05 Aug 2013
This article is Open Access

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J. Mater. Chem. C, 2013,1, 6364-6374

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Thermodynamic stability of various phases of zinc tin oxides from ab initio calculations

J. Lee, S. Lee, C. S. Hwang and J. Choi, J. Mater. Chem. C, 2013, 1, 6364 DOI: 10.1039/C3TC30960F

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Journal of Materials Chemistry C

Thermodynamic stability of various phases of zinc tinoxides from ab initio calculations†

Abstract

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Thermodynamic stability of various phases of zinc tin oxides from ab initio calculations

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