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Issue 46, 2018
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Prediction of piezoelectric properties by first principles calculations and hydrothermal crystal growth of Si1−xSnxO2 α-quartz phase

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Abstract

First principles calculations of the α-quartz phase of Si1−xSnxO2 predict great benefits of the substitution of Si by Sn with the d11 piezoelectric constant (5.72 pC N−1) for Si0.8Sn0.2O2, which is predicted to be twice that of quartz (2.85 pC N−1). Furthermore, the value of the d11 piezoelectric constant increases four times in the case of substitution with tin in comparison with that for germanium. The first Sn-substituted α-quartz single crystals have been grown under hydrothermal conditions, but the degree of substitution is still very low (xmax = 0.001). The analyses of additional compounds recovered after growth runs indicate 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 is identified, and the structure is determined. This paper predicts high performance of the Sn-substituted single quartz crystals. Crystal growth experiments show that Sn substitution is possible in the structure of quartz-type by using a crystal growth process favoring the formation of four-fold coordinated Sn species [SnO4] in the solution for obtaining a high Sn ratio in the quartz-crystals.

Graphical abstract: Prediction of piezoelectric properties by first principles calculations and hydrothermal crystal growth of Si1−xSnxO2 α-quartz phase

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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, 2018,20, 7479-7485
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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, 20, 7479
    DOI: 10.1039/C8CE01548A

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