Molecular dynamics study of amorphous Ga-doped In2O3: A promising material for phase change memory devices

Abstract

In this paper, we employ the ab-initio molecular dynamics simulations, within the framework of density functional theory, to construct and characterize the amorphous structure of gallium-doped indium oxide. The electronic properties of amorphous and crystalline structures of Ga:In2O3 are investigated and compared by calculating the density of states, radial distribution function, bond angle distribution, and Bader charge analysis. We observe the band gap closure in amorphous structure, which corresponds to semiconductor to metallic transition in this material on amorphization. Our calculated results show the same characteristics of Ga:In2O3 with other phase change memory (PCM) materials available in literature and suggest it a promising candidate for PCM devices.