Structure, electronic properties, and defects of amorphous gallium arsenide

E. Fois; Annabella Selloni; G. Pastore; Q. M. Zhang; Roberto Car

doi:10.1103/PhysRevB.45.13378

Structure, electronic properties, and defects of amorphous gallium arsenide

E. Fois, Annabella Selloni, G. Pastore, Q. M. Zhang, Roberto Car

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Abstract

We have constructed a structural model of amorphous gallium arsenide by quenching from the melt, via first-principles molecular-dynamics simulations. The properties of our structure agree well with the available experimental information. We find that the predominant defects in this system are not wrong bonds, but threefold-coordinated atoms. Because of a relaxation mechanism similar to that occurring on the GaAs(110) surface, these do not yield states in the gap, but yield empty Ga and filled As dangling-bond states near the band edges.

Original language	English (US)
Pages (from-to)	13378-13382
Number of pages	5
Journal	Physical Review B
Volume	45
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevB.45.13378
State	Published - 1992

All Science Journal Classification (ASJC) codes

Condensed Matter Physics

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10.1103/PhysRevB.45.13378

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abstract = "We have constructed a structural model of amorphous gallium arsenide by quenching from the melt, via first-principles molecular-dynamics simulations. The properties of our structure agree well with the available experimental information. We find that the predominant defects in this system are not wrong bonds, but threefold-coordinated atoms. Because of a relaxation mechanism similar to that occurring on the GaAs(110) surface, these do not yield states in the gap, but yield empty Ga and filled As dangling-bond states near the band edges.",

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year = "1992",

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T1 - Structure, electronic properties, and defects of amorphous gallium arsenide

AU - Fois, E.

AU - Selloni, Annabella

AU - Pastore, G.

AU - Zhang, Q. M.

AU - Car, Roberto

PY - 1992

Y1 - 1992

N2 - We have constructed a structural model of amorphous gallium arsenide by quenching from the melt, via first-principles molecular-dynamics simulations. The properties of our structure agree well with the available experimental information. We find that the predominant defects in this system are not wrong bonds, but threefold-coordinated atoms. Because of a relaxation mechanism similar to that occurring on the GaAs(110) surface, these do not yield states in the gap, but yield empty Ga and filled As dangling-bond states near the band edges.

AB - We have constructed a structural model of amorphous gallium arsenide by quenching from the melt, via first-principles molecular-dynamics simulations. The properties of our structure agree well with the available experimental information. We find that the predominant defects in this system are not wrong bonds, but threefold-coordinated atoms. Because of a relaxation mechanism similar to that occurring on the GaAs(110) surface, these do not yield states in the gap, but yield empty Ga and filled As dangling-bond states near the band edges.

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EP - 13382

JO - Physical Review B

JF - Physical Review B

IS - 23

ER -

Structure, electronic properties, and defects of amorphous gallium arsenide

Abstract

All Science Journal Classification (ASJC) codes

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