Computational Chemistry Study on Crystal Growth of InGaN/GaN

Abstract

We carried out density functional theory (DFT) calculations and tight-binding quantum chemical molecular dynamics simulations to investigate the crystal growth of InGaN layers on a GaN(0001) surface under periodic boundary conditions. The periodic DFT calculations indicate that the formation of the uniform InGaN thin films is difficult, which leads to the segregation of In atoms in the InGaN thin films. The tight-binding quantum chemical molecular dynamics simulations suggest that the Ga polarity surface of the GaN(0001) is preferable for the construction of the smooth GaN thin films than the N polarity surface of the GaN(0001). Moreover, the formation of the smooth InN thin films was found to be difficult on the GaN(0001) surface.