First-principles calculations of electrical and optical properties of strained ZnO

作者：Qiao Liping; Chai Changchun; Yu Xinhai; Yang Yintang; Liu Yang

来源：Journal of the Chinese Ceramic Society, 2015, 43(4): 424-430.

DOI：10.14062/j.issn.0454-5648.2015.04.09

• Effective mass
• Electrical and optical properties
• First principles
• First-principles calculation
• Heavy-hole bands
• High-energy range
• Pseudopotentials
• Splitting energy

The supercell modules of unstrained and strained ZnO were established based on the theories of strain tensor, in which the magnitude of stress was determined by Mg content of Zn1-xMgxO substrate. The electrical and optical properties of strained ZnO were investigated using first-principles calculations of plane wave norm-conserving pseudo-potential technology based on the density functional theory. The calculated results reveal that there is little change in the effective masses of light hole band (LHB) and heavy hole band (HHB) under strain, and the strain leads to a decrease in the effective masses of crystal splitting band (CSB), which are consistent with the calculated results by the KP method. Moreover, the reflectivity and absorptivity of strained ZnO are smaller than those of unstrained ZnO in the high energy range of 23-40 eV, indicating that the average optical transmittance in visible range increases.

• 出版日期2015
• 单位西安电子科技大学; 西藏大学