Abstract
Abstract We use direct first-principles techniques and Keating's semiempirical valence force field (VFF) approach to develop a first-principles-derived method to calculate the piezoelectric coefficients e ij of semiconductor heterostructures and alloys. This technique is applied to study the effect of the atomic arrangement and composition on e 33 piezoelectric coefficients of hexagonal ordered and disordered Sc 1− x Ga x N alloys. Our results on ordered structures are in excellent agreement with local density approximation (LDA) first-principles calculations. Our results reveal that atomic ordering can have a large effect on piezoelectricity and that e 33 of ordered and disordered Sc 1− x Ga x N alloys as a function of Ga concentration can be fitted into a fourth-order and a fifth-order polynomial, respectively. Results of this work are predicted to have a large impact on improving the quality of Sc 1− x Ga x N alloys and heterostructures grown on ScN substrates. The microscopic origins for these effects are discussed and explained in detail.
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