First-principles study of GaP(001) surfaces

Li, D.F.; Liu, K.Z.; Xiao, Haiyan; Dong, Hui; Zu, Xu

doi:10.1016/j.jallcom.2006.09.054

Cited by 4 publications

(2 citation statements)

References 25 publications

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“…1). The clean P-terminated GaP(0 0 1)(1 × 2) surface was optimized, and the bond length of P-P dimer was calculated to be 2.15Å [14]. To compare the stability of the substitutional adsorption with that of the "normal" adsorption, it is necessary to define the adsorption energy per adatom.…”

Section: Structural Parametersmentioning

confidence: 99%

First-principles study of indium adsorption on GaP(001)(2×1) surface

Xiao

et al. 2009

Journal of Alloys and Compounds

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Section: Structural Parametersmentioning

confidence: 99%

First-principles study of indium adsorption on GaP(001)(2×1) surface

Xiao

et al. 2009

Journal of Alloys and Compounds

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“…Therefore, it is important to explore the oxide/compound semiconductor interface. The surface structures and electronic properties of the III–V phosphide compounds have been determined about two decades ago; see, e.g., refs − . Comparatively little is known, however, about III–V alloy surfaces and the microscopic details of III–V surfaces exposed to oxygen or water. − Chen and co-workers concluded from their X-ray photoelectron spectroscopy (XPS), reflectance anisotropy spectroscopy (RAS), and low-energy electron diffraction (LEED) data that InP(001) oxidation is an activated process and strongly surface structure-dependent.…”

Section: Introductionmentioning

confidence: 99%

InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory

et al. 2021

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The atomic structure and electronic properties of the InP and Al0.5In0.5P(001) surfaces at the initial stages of oxidation are investigated via density functional theory. Thereby, we focus on the mixed-dimer (2 × 4) surfaces stable for cation-rich preparation conditions. For InP, the top In–P dimer is the most favored adsorption site, while it is the second-layer Al–Al dimer for AlInP. The energetically favored adsorption sites yield group III–O bond-related states in the energy region of the bulk band gap, which may act as recombination centers. Consistently, the In p state density around the conduction edge is found to be reduced upon oxidation.

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DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) Surface

2012

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We investigate the adsorption and decomposition states of a water molecule on a Ga-rich GaP(001)(2×4) surface using the PBE flavor of density functional theory (DFT). We selected the GaP(001)(2×4) mixed dimer surface reconstruction model to represent the Ga-rich GaP(001)(2×4) surface. Because our focus is on reactions between a single water molecule and the surface, the surface water coverage is kept at 0.125 ML, which corresponds to one water molecule in the (2×4) unit cell. We report here the geometries and energies for an exhaustive set of adsorption and decomposition states induced by a water molecule on the (2×4) unit cell. Our results support a mechanism in which (1) the first step is the molecular adsorption, with the water molecule forming a Lewis acid–Lewis base bond to the sp2 Ga atom of either the first-layer Ga–P mixed dimer or the second layer Ga–Ga dimers using an addition reaction, (2) which is followed by dissociation of the adsorbed H2O to form the HO/H decomposition state in which the hydroxyl moiety bonds with surface sp2 Ga atoms, while the hydrogen moiety binds with the first-layer P atom, (3) which is followed by the O/2H decomposition state, in which the oxygen moiety forms bridged Ga–O–Ga structures with surface Ga dimers while one H bonds with the first-layer P atom and the other to surface sp2 Ga atoms. (4) We find that driving off the hydrogen as H2 leads to the surface oxide state, bridged Ga–O–Ga structures. This surface oxide formation reaction is exothermic relative to the energy of H2O plus the reconstructed surface. These results provide guidelines for experiments and theory to validate the key steps and to obtain kinetics data for modeling the growth processes.

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First-principles study of GaP(001) surfaces

Cited by 4 publications

References 25 publications

First-principles study of indium adsorption on GaP(001)(2×1) surface

First-principles study of indium adsorption on GaP(001)(2×1) surface

InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory

DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) Surface

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