Abstract
Results of our ab initio calculations of 〈111〉-oriented GaP, GaAs, GaSb, InP, InAs and InSb nanowires with the zinc-blende structure indicate morphology to crucially affect their electronic properties. For these nanowires, where {011} facets characterize their hexagonal cross section, the formation of small {112} facets between the adjacent {011} ones provides a more stable structure and removes surface states from the gap region even without hydrogen passivation. Our new structural model also predicts a crossover between the indirect and direct band gap in GaP, GaAs and GaSb nanowires when increasing diameters starting from 4 nm, while InP, InAs and InSb nanowires display the direct band gap at diameters of 1.5 nm and larger. Analysis of charge distribution between atoms suggests that {011} facets are positively charged even though a (011) surface of these materials is considered to be non-polar.
Highlights
In small diameter III–V nanowires (NWs), where the surface-to-volume ratio is rather large, one can expect surface effects in addition to effects caused by quantum confinement to govern properties of these NWs
Morphology without small {112} facets was used in all previous calculations [3,4,5,6,7,8,9,10,22,23,24,25,26,27], where three corner V and three corner III atoms at different edges had three and one dangling bands, respectively
Dimer lengths are comparable to the corresponding III–V interatomic distances (Table 1) indicating a well-resolved correlation with the dimer composition
Summary
In small diameter III–V nanowires (NWs), where the surface-to-volume ratio is rather large, one can expect surface effects in addition to effects caused by quantum confinement to govern properties of these NWs. It is important to trace a link between morphology and different properties of such NWs in order to open a way to their integration in various applications [1,2]. High quality NWs in the zinc-blende structure mainly oriented along the 111 directions can be grown by different methods involving the vapor-liquid-solid and vapor-solid growth mechanisms [1,2,11]. Theoretical predictions on stability of zinc-blende GaP, GaAs, InP and InAs NWs showed that they were close in total energy independently of morphology [3,4,5,6,7,8,9,10].
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