We carried out density functional theory (DFT) calculations and tight-bindi
ng quantum chemical molecular dynamics simulations to investigate the cryst
al growth of InGaN layers on a GaN(0001) surface under periodic boundary co
nditions. 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 fight-binding quantum chemical molecula
r 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.