Prediction of piezoelectric properties by first principles calculations and hydrothermal crystal growth of Si1−xSnxO2 α-quartz phase. Issue 46 (26th October 2018)

• Record Type: Journal Article
• Authors: Clavier, D.; Hermet, P.; Van der Lee, A.; Haines, J.; Cambon, O.
• Is Part Of: CrystEngComm. Volume 20:Issue 46(2018)
• Page Start: 7479
• Page End: 7485
• Publication Date: 2018-10-26
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c8ce01548a
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : First principles calculations of the α-quartz phase of Si1− x Sn x O2 predict great benefits of the substitution of Si by Sn with d 11 piezoelectric constant. Moreover, the substitution with Sn atoms is more efficient than with Ge atoms. Abstract : First principles calculations of the α-quartz phase of Si1− x Sn x O2 predict great benefits of the substitution of Si by Sn with the d 11 piezoelectric constant (5.72 pC N −1 ) for Si0.8 Sn0.2 O2, which is predicted to be twice that of quartz (2.85 pC N −1 ). Furthermore, the value of the d 11 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 ( x max = 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 Na2 Si4 SnO9 (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.