Effects of Phase and Local Structures on the Electronic and Optical Properties of K0.5na0.5nbo3 Solid Solutions

Abstract

Transparent electronic materials have potential application in modern optoelectronics and the materials’ structure can engineering on electronic and optical properties. In this work, the influences of phase and local structures on the electronic and optical properties of K0.5Na0.5NbO3 (KNN) solid solutions are systematically studied by using first-principle calculations. It is found that the electronic properties of KNN solid solutions are strongly sensitive to the phase structure, while the optical properties are similar to each other when KNN in various phases. In addition, KNN solid solutions in O phase structure are more stable than in other phases. When KNN solid solutions in O phase structure with K and Na distribution randomly, the electronic properties are almost unaffected. However, the optical absorption region and intensity are strongly dependent on the local atomic structure. The results are not only helpful for understanding the connection between materials’ structure and electronic/optical properties, but also provides guidelines for design high performance optoelectronic devices.

Keywords: K0.5Na0.5NbO3, electronic properties, optical properties, phase structure, first-principle calculations