Strain-Induced Modulations of Electro-Optic and Nonlinear Optical Properties of ZnO: A First-Principles Study

Abstract:

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Strain-dependent electro-optic constant r33 and nonlinear optical coefficient d33 of ZnO are investigated systematically using density-functional theory based linear-response perturbation method. Miscellaneous properties, such as dielectric constants, elastic constants, piezoelectric coefficients, nonlinear optical coefficients, and electro-optic constants of other II-VI compound semiconductors (both Wurtzite and Zinc-blende structures) are also calculated for comparison with the results of unstrained ZnO. Extensive first-principles calculations show that both r33 and d33 of ZnO decrease almost linearly with increasing strains, which indicates that appropriate compression along the [0001] direction of ZnO could enhance its electro-optic and nonlinear optical properties, while stretching may weaken the corresponding properties. Among the involved Wurtzite structures, ZnO has the highest elastic constant, piezoelectric coefficient and electro-optic constant, showing practical importance.

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Periodical:

Edited by:

Honghua Tan

Pages:

1803-1808

DOI:

10.4028/www.scientific.net/AMM.29-32.1803

Citation:

C. Li et al., "Strain-Induced Modulations of Electro-Optic and Nonlinear Optical Properties of ZnO: A First-Principles Study", Applied Mechanics and Materials, Vols. 29-32, pp. 1803-1808, 2010

Online since:

August 2010

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$35.00

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