Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen

Marsel Karmo; Isaac Azahel Ruiz Alvarado; Wolf Gero Schmidt; Erich Runge

doi:10.1021/acsomega.1c06019

Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen

ACS Omega. 2022 Feb 3;7(6):5064-5068. doi: 10.1021/acsomega.1c06019. eCollection 2022 Feb 15.

Authors

Marsel Karmo¹, Isaac Azahel Ruiz Alvarado², Wolf Gero Schmidt², Erich Runge¹

Affiliations

¹ Institut für Physik and Institut für Mikro- und Nanotechnologien (IMN), Technische Universität Ilmenau, 98693 Ilmenau, Germany.
² Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, 33098 Paderborn, Germany.

Abstract

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.