A DFT Study of TiO2 Adsorption on GaN(0001)Line Defect Surface

Abstract

TiO2adsorption on GaN(0001) line defect surface has been explored by employing density functional theory. The total energy, density of states, surface energy (adsorption energy), formation energy and electron density of the various models have been obtained. Our calculations indicate that the model containing [11 line defect and one O atom at the vacancy of line defect for Ga-terminated surfaces prefers to adsorb TiO2, and the smallest adsorption energy is-11.258 eV. This study also shows that the TiO2adsorption on line defect of [11 direction is also associated with the initial adsorption position of TiO2.