Piezoelectric coefficients and spontaneous polarization of ScAlN

被引:273
作者
Caro, Miguel A. [1 ,2 ]
Zhang, Siyuan [3 ]
Riekkinen, Tommi [4 ]
Ylilammi, Markku [4 ]
Moram, Michelle A. [3 ,5 ]
Lopez-Acevedo, Olga [2 ]
Molarius, Jyrki [4 ]
Laurila, Tomi [1 ]
机构
[1] Aalto Univ, Dept Elect Engn & Automat, Espoo 02150, Finland
[2] Aalto Univ, Dept Appl Phys, COMP Ctr Excellence Computat Nanosci, Espoo 02150, Finland
[3] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB3 0FS, England
[4] VTT Tech Res Ctr Finland, FI-02044 Espoo, Finland
[5] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England
关键词
ScAlN; piezoelectricity; nitride; berry phase; polarization; MACROSCOPIC POLARIZATION; THIN-FILMS; SEMICONDUCTORS; ACCURATE;
D O I
10.1088/0953-8984/27/24/245901
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We present a computational study of spontaneous polarization and piezoelectricity in ScxAl1-xN alloys in the compositional range from x = 0 to x = 0.5, obtained in the context of density functional theory and the Berry-phase theory of electric polarization using large periodic supercells. We report composition-dependent values of piezoelectric coefficients e(ij), piezoelectric moduli d(ij) and elastic constants C-ij. The theoretical findings are complemented with experimental measurement of e(33) for a series of sputtered ScAlN films carried out with a piezoelectric resonator. The rapid increase with Sc content of the piezoelectric response reported in previous studies is confirmed for the available data. A detailed description of the full methodology required to calculate the piezoelectric properties of ScAlN, with application to other complex alloys, is presented. In particular, we find that the large amount of internal strain present in ScAlN and its intricate relation with electric polarization make configurational sampling and the use of large supercells at different compositions necessary in order to accurately derive the piezoelectric response of the material.
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页数:14
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