Effect of biaxial strain on structural, electronic, optical and thermoelectric properties of LiNbO3: Ab-initio calculations

The theoretical effects of biaxial strain on the structural, electronic, optical, and thermoelectric properties of LiNbO3 were investigated using the Wien2k and BoltzTraP programs with the GGA approximation. The lattice thermal conductivity was calculated by the GIBBS code. We demonstrate that the bandgap value decreases and increase with the tensile and compressive strain respectively. The optical absorption and the optical conductivity of LiNbO3 can be enhanced by applying tensile biaxial strain. The thermoelectric properties are also investigated. LiNbO3 pure and under the biaxial strain is a p-type material. Our compounds are promising candidates for thermoelectric applications.