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Prediction of piezoelectric properties by first principles calculations and hydrothermal crystal growth of Si1-xSnxO2 α-quartz phase.

Abstract

First principles calculations of an α-quartz phase of Si1-xSnxO2 predict a great benefit of the substitution of Si by Sn with the d11 piezoelectric constant (5.72 pC/N) for Si0.8Sn0.2O2 predicted to be twice that of quartz (2.85 pC/N). Furthermore, the value of the d11 piezoelectric constant increases four times more in the case of a substitution with tin in comparison with germanium. The first Sn-substituted α-quartz single crystals have been grown under hydrothermal conditions, but degree of substitution is still very low (xmax= 0.001). The analyses of additional compounds recovered after growth runs indicates that Sn crystallizes in a six-fold coordination with silicon by forming a mixed Si/Sn oxide in the autoclave, which may explain the low degree of substitution in the α-quartz single crystals. A new compound with the formula Na2Si4SnO9(OH)4 was identified and the structure was determined. This paper predicts the high performance of the Sn-substituted single quartz crystals. The crystal growth experiments have shown that Sn-substitution is possible in the structure of quartz-type by using a crystal growth process favoring the formation of the four-fold coordinated Sn species [SnO4] in the solution for obtaining a high Sn ratio in the quartz-crystals.

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Publication details

The article was received on 11 Sep 2018, accepted on 10 Oct 2018 and first published on 12 Oct 2018


Article type: Paper
DOI: 10.1039/C8CE01548A
Citation: CrystEngComm, 2018, Accepted Manuscript
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    Prediction of piezoelectric properties by first principles calculations and hydrothermal crystal growth of Si1-xSnxO2 α-quartz phase.

    D. Clavier, P. Hermet, A. van der Lee, J. Haines and O. Cambon, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C8CE01548A

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