Electronic structure and optical properties of CuAlO2 under biaxial strain

Abstract

An ab initio calculation has been carried out to investigate the biaxial strain ( − 10.71% < ε < 9.13%) effect on elastic, electronic and optical properties of CuAlO2. All the elastic constants (c11, c12, c13, c33) except c44 decrease (increase) during tensile (compressive) strain. The band gap is found to decrease in the presence of tensile as well as compressive strain. The relative decrease of the band gap is asymmetric with respect to the sign of the strain. Significant differences between the parallel and perpendicular components of the dielectric constant and the optical properties have been observed due to anisotropic crystal structure. It is further noticed that these properties are easily tunable by strain. Importantly, the collective oscillation of the valence electrons has been identified for light polarized perpendicular to the c-axis. From calculations, it is clear that the tensile strain can enhance the hole mobility as well as the transparency of CuAlO2.