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Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

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First-principles study of GaAs(001)-beta 2(2x4) surface oxidation and passivation with H, Cl, S, F, and GaO

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Title
First-principles study of GaAs(001)-beta 2(2x4) surface oxidation and passivation with H, Cl, S, F, and GaO
Other Titles
First-principles study of GaAs(001)-beta 2(2x4) surface oxidation and passivation with H, Cl, S, F, and GaO
Author
Wang, WeichaoLee, GeunsikHuang, MinWallace, Robert M.Cho, Kyeongjae
Keywords
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; AB-INITIO; GAAS(001); GAAS; RECONSTRUCTIONS; GAAS(100)-(2X4); CHEMISTRY; METALS
Issue Date
2010-05
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF APPLIED PHYSICS, v.107, no.10, pp.103720 -
Abstract
The interactions of oxygen atoms on the GaAs(001)-beta 2(2x4) surface and the passivation of oxidized GaAs(001)-beta 2(2x4) surface were studied by density functional theory. The results indicate that oxygen atoms adsorbed at back-bond sites satisfy the bond saturation conditions and do not induce surface gap states. However, due to the oxygen replacement of an As dimer atom at a trough site or row site, the As-As bond is broken, and gap states are produced leading to the Fermi level pinning because of unsaturated As dangling bonds. Atomic H, Cl, S, F, and the molecular species GaO were examined to passivate the unsaturated As dangling bond. The results show that H, Cl, F, and GaO can remove such gap states. It is also found that the interaction of S with the unsaturated As dangling bond does not remove the gap states, and new gap states are generated upon single S adsorption. A higher S coverage forms S-S dimer pairs which passivate two unsaturated As atoms, and removes the As-induced gap states. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3369540
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DOI
10.1063/1.3369540
ISSN
0021-8979
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SNS_Journal Papers
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