We report results of ab initio total-energy and electronic- structure calculations for the Sb-stabilized GaSb(001) surface. We consider different reconstruction models proposed in the literature on the basis of experimental observations in typical GaSb growth conditions and present the T=0 surface stability diagram. We found that dimer-based (4 x 3) reconstructions are favored over widely proposed (1 x 3)/c(2 x 6) models that have a similar structure, but do not satisfy the electron counting rule. We discuss also the stability of the beta 2(2 x 4) reconstruction for comparison with the As-based GaAs(001) and InAs(001) surfaces that present this phase in a wide range of surface preparation conditions. We predict the surface band structure of the GaSb(001) stable configurations and identify the nature of the surface bands. All the (4 x 3) reconstructions turned out to be semiconducting with an energy gap slightly smaller than the GaSb bulk value.

First-principles study of Sb-stabilized GaSb(001) surface reconstructions / Righi, Maria Clelia; Magri, Rita; Bertoni, Carlo Maria. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 71:(2005), pp. 075323-075323-5. [10.1103/PhysRevB.71.075323]

First-principles study of Sb-stabilized GaSb(001) surface reconstructions

RIGHI, Maria Clelia;MAGRI, Rita;BERTONI, Carlo Maria
2005

Abstract

We report results of ab initio total-energy and electronic- structure calculations for the Sb-stabilized GaSb(001) surface. We consider different reconstruction models proposed in the literature on the basis of experimental observations in typical GaSb growth conditions and present the T=0 surface stability diagram. We found that dimer-based (4 x 3) reconstructions are favored over widely proposed (1 x 3)/c(2 x 6) models that have a similar structure, but do not satisfy the electron counting rule. We discuss also the stability of the beta 2(2 x 4) reconstruction for comparison with the As-based GaAs(001) and InAs(001) surfaces that present this phase in a wide range of surface preparation conditions. We predict the surface band structure of the GaSb(001) stable configurations and identify the nature of the surface bands. All the (4 x 3) reconstructions turned out to be semiconducting with an energy gap slightly smaller than the GaSb bulk value.
2005
71
075323
075323-5
First-principles study of Sb-stabilized GaSb(001) surface reconstructions / Righi, Maria Clelia; Magri, Rita; Bertoni, Carlo Maria. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 71:(2005), pp. 075323-075323-5. [10.1103/PhysRevB.71.075323]
Righi, Maria Clelia; Magri, Rita; Bertoni, Carlo Maria
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/3739
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