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.

STRUCTURE, ELECTRONIC-PROPERTIES, AND DEFECTS OF AMORPHOUS GALLIUM-ARSENIDE

FOIS, ETTORE SILVESTRO;
1992-01-01

Abstract

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.
1992
III-V COMPOUNDS; MOLECULAR-DYNAMICS; GAAS; DISORDER; SILICON; DENSITY; SURFACE; STATES; GAP; GE
Fois, ETTORE SILVESTRO; Selloni, A.; Pastore, G.; Zhang, Q. M.; Car, R.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/1757445
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