Ab initio atomistic thermodynamics calculations of the initial deposition of epitaxial MgO film on GaAs(001)-beta 2(2 x 4)

作者：Tamarany Rizcky; Kim Hyung Jun; Choi Jung Hae; Lee Seung Cheol^*

来源：Journal of Applied Physics, 2013, 113(5): 053501.

DOI：10.1063/1.4789952

Ab initio calculations were performed to investigate the initial deposition of epitaxial MgO on GaAs(001)-beta 2(2 x 4). The differences between the chemical bonding of Mg-As and O-As were characterized by the adsorption energies of atomic O and Mg at several symmetrically distinct sites, and O bonding was substantially stronger than that of Mg. Thermodynamics were analyzed through the introduction of environmental chemical potentials simulating in situ growth conditions by the sputtering of a stoichiometric MgO target. A surface phase diagram was generated under Mg and O environments with constrained equilibrium, and the results explained the initial formation of an epitaxial MgO phase on GaAs(001)-beta 2(2 x 4).

• 出版日期2013-2-7