Electronic structure and optical properties of CuInO2 under equibiaxial strain

An investigation on the electronic and optical properties of CuInO2 has been carried out under in-plane equibiaxial strain using ab initio calculations based on density functional theory with plane wave basis set as employed in the CASTEP simulation package code. Decrements of the band gap and semiconducting to metallic phase transformation have been observed due to strain. Our study reveals that the variation of band gap is very much asymmetric with respect to sign of the strain. Various optical properties of CuInO2 including dielectric constant, absorption coefficient, electron energy loss function and reflectivity were calculated as a function of incident photon energy and the effects of strain on these properties have been discussed. Our calculations also show that the in-plane and out-of-plane components of optical properties are very much asymmetric that depends on the equibiaxial strain.