Description:
We explore the atomic structures and electronic properties of the As-terminated GaAs(001) surface in the presence of hydrogen based on ab initio density functional theory. We calculate a phase diagram dependent on the chemical potentials of As and H, showing which surface reconstruction is the most stable for a given set of chemical potentials. The findings are supported by the calculation of energy landscapes of the surfaces, which indicate possible H bonding sites as well as the density of states, which show the effect of hydrogen adsorption on the states near the fundamental band gap.