Electronic structure of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>GaAs</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mn>114</mml:mn><mml:mo>)</mml:mo></mml:mrow><mml:mi>A</mml:mi><mml:mtext>‐</mml:mtext><mml:mrow><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>GaAs</mml:mi><mml:mrow><mml:mo>(

Smardon, R. D.; Srivastava, G. P.

doi:10.1103/physrevb.72.035317

Cited by 3 publications

(2 citation statements)

References 25 publications

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“…The GaP(114)A‐α2(2 × 1)surface is thermodynamically more stable than the GaP(114)B‐α2(2 × 1) surface, as already reported in previous works for the GaAs material. The GaAs(114)A surface energy was found to lie 3 meV Å −2 below the GaAs(114)B . In the interval from Ga‐rich up to Δμ P = −0.70 eV, then from −0.70 eV < Δμ P < −0.16 eV and finally from Δμ P = −0.16 eV to P‐rich conditions, the lowest surface energies are the ones of Ga‐rich GaP(001)md(2 × 4), GaP(114)A‐α2(2 × 1), and P‐rich GaP(001)(2 × 4), respectively.…”

Section: Resultssupporting

confidence: 57%

“…For the polar GaP(114) surfaces, two types of (2 × 1) reconstructions have been simulated: the Ga‐rich GaP(114)A‐α2(2 × 1) and the P‐rich GaP(114)B‐α2(2 × 1) which are similar to the ones already thoroughly investigated for the GaAs(114) . While simple subtraction methods can be used to compute surface energies of nonpolar surfaces such as the GaP(001) ones, fictitious hydrogen methods have to be used to compute A and B polar surfaces independently with a good accuracy (see the Supporting Information for a detailed surface structures description).…”

Section: Resultsmentioning

confidence: 99%

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A Stress‐Free and Textured GaP Template on Silicon for Solar Water Splitting

Lucci

Charbonnier

Vallet

et al. 2018

Adv Funct Materials

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This work shows that a large-scale textured GaP template monolithically integrated on Si can be developed by using surface energy engineering, for watersplitting applications. The stability of (114)A facets is first shown, based on scanning tunneling microscopy images, transmission electron microscopy, and atomic force microscopy. These observations are then discussed in terms of thermodynamics through density functional theory calculations. A stressfree nanopatterned surface is obtained by molecular beam epitaxy, composed of a regular array of GaP (114)A facets over a 2 in. vicinal Si substrate. The advantages of such textured (114)A GaP/Si template in terms of surface gain, band lineups, and ohmic contacts for water-splitting applications are finally discussed.photosemiconductor catalysts [4,5] is definitely the most promising tech nology for the near future with potentially plethora of hydrogen provided in a clean and sustainable manner. Many recent proposals deal with the use of the GaP semiconductor as a photoelectrode in PEC devices, [6] especially because its bandgap (2.26 eV) is larger than the 1.73 eV photo potential needed for water splitting. [7] Using this idea, demonstrations of GaP based PEC devices [8][9][10][11] and descriptions of the physics/chemistry of the standard GaP surface, [12] its interaction with water [13,14] and hydrogen generation [15] were reported. To enhance conversion efficiency of GaP based PEC devices, strategies like surface functionalization, [10] use of plasmon resonant nanostructures, [16] or integration of nanowires [17] were considered. Meanwhile, it was demonstrated recently that the texturation of surfaces at the electrode level greatly enhances the efficiency of BiVO 4 photoanodes in PEC devices. [18] Structuration of semiconductor surfaces can be per formed by lithography techniques, [19] chemical processes, [20,21] nanowires, or by a selforganization during the epitaxial process of the material itself. [22] This last approach is usually driven by crystal strainrelief processes; it simplifies the postgrowth device processing but does not offer large degrees of freedom,

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Section: Resultssupporting

confidence: 57%

Section: Resultsmentioning

confidence: 99%

A Stress‐Free and Textured GaP Template on Silicon for Solar Water Splitting

Lucci

Charbonnier

Vallet

et al. 2018

Adv Funct Materials

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The electron counting rule and passivation of compound semiconductor surfaces

Srivastava

2006

Applied Surface Science

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FIRST-PRINCIPLES STUDY OF THE ELECTRONIC PROPERTIES OF GaAs(114)A (2×1) SURFACE

et al. 2006

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The electronic properties of the GaAs(114)A (2×1) surface are studied by using the first-principles method within density functional theory (DFT). The reconstructed geometric structure and surface band structure, together with the total density of states, are presented respectively. Our results show that the surface properties of GaAs(114)A turns to be semiconductive after α2(2×1) or β2(2×1) reconstruction. The gap between the highest occupied states and the lowest unoccupied states is 0.8 and 0.9 eV for α2(2×1) and β2(2×1) reconstruction respectively. Furthermore, the dispersion properties along the high symmetry lines of the two-dimensional surface Brillouin zone are also discussed.

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Electronic structure of theGaAs(114)A‐(2×1)andGaAs(

Cited by 3 publications

References 25 publications

A Stress‐Free and Textured GaP Template on Silicon for Solar Water Splitting

A Stress‐Free and Textured GaP Template on Silicon for Solar Water Splitting

The electron counting rule and passivation of compound semiconductor surfaces

FIRST-PRINCIPLES STUDY OF THE ELECTRONIC PROPERTIES OF GaAs(114)A (2×1) SURFACE

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