Diameter dependence of mechanical, electronic, and structural properties of InAs and InP nanowires: A first-principles study

Santos, Cláudia Lange dos; Piquini, Paulo

doi:10.1103/physrevb.81.075408

Cited by 65 publications

(47 citation statements)

References 68 publications

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“…For example, dos Santos and Piquini 22 reported the size dependence of structural and electronic properties of ZB-structured InP NWs by using the first-principle calculations, and their results have shown an inverse relationship between the calculated band gap and NW diameter due to the quantum confinement effect. On the basis of ab initio calculations, Akiyama et al 23 phase with decreasing NW diameter.…”

Section: Introductionmentioning

confidence: 97%

Crystal facet effect on structural stability and electronic properties of wurtzite InP nanowires

Yang

Shu

Jin

et al. 2014

Journal of Applied Physics

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The crystal-facet effect on the structural stability and electronic properties of wurtzite InP nanowires (NWs) with different side-facets are investigated by using first-principles calculation within density-function theory. The surface-energy calculation suggests that side-facet structures of InP NWs are unreconstructed due to the fact that the low-index {11¯00} and {112¯0} facets with paired In-P dimers satisfy the electron counting rule. The calculated formation energies indicate that the structural stability of InP NWs strongly depends on their side-facets. Among considered InP NWs with different side-facets, the {11¯00} faceted NWs present the highest stability due to the relative low surface atom ratio, which is in good agreement with experimental observations where wurtzite InP NWs prefer to be surrounded by {11¯00} facets. The size dependence of NW band gap indicates that the band gap (Eg) of uniform-sized InP NWs with different side-facets follows the trend, Eg-{112¯0} > Eg-{11¯00}-{112¯0} > Eg-{11¯00}, when NW diameter is larger than 3 nm and a reverse trend is found in the smaller sized NWs (d < 3 nm). Our result opens the possibility to engineer the band gap of wurtzite InP NWs by controlling their side-facets.

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Section: Introductionmentioning

confidence: 97%

Crystal facet effect on structural stability and electronic properties of wurtzite InP nanowires

Yang

Shu

Jin

et al. 2014

Journal of Applied Physics

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“…ZBNW has two of dangling bonds, one is three-coordinated atoms and the other is two-coordinated atoms, as indicated by the circles in Fig. 1 [39,40] (1)…”

Section: Resultsmentioning

confidence: 99%

First-principles study of size-, surface- and mechanical strain-dependent electronic properties of wurtzite and zinc-blende InSb nanowires

et al. 2016

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“…Various methods, including density-functional-theory (DFT)2829303132, tight-binding (TB) theory252633343536373839404142, and the theory244344454647484950515253, have been used to calculate the band structure of nanowires. Among them, DFT is the first-principle method which is free from any adjustable parameters, and is therefore often the choice for electronic structure calculations.…”

Section: Methodsmentioning

confidence: 99%

Band-inverted gaps in InAs/GaSb and GaSb/InAs core-shell nanowires

Luo

Huang

Liao

et al. 2016

Sci Rep

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The [111]-oriented InAs/GaSb and GaSb/InAs core-shell nanowires have been studied by the 8 × 8 Luttinger-Kohn Hamiltonian to search for non-vanishing fundamental gaps between inverted electron and hole bands. We focus on the variations of the band-inverted fundamental gap, the hybridization gap, and the effective gap with the core radius and shell thickness of the nanowires. The evolutions of all the energy gaps with the structural parameters are shown to be dominantly governed by the effect of quantum confinement. With a fixed core radius, a band-inverted fundamental gap exists only at intermediate shell thicknesses. The maximum band-inverted gap found is ~4.4 meV for GaSb/InAs and ~3.5 meV for InAs/GaSb core-shell nanowires, and for the GaSb/InAs core-shell nanowires the gap persists over a wider range of geometrical parameters. The intrinsic reason for these differences between the two types of nanowires is that in the shell the electron-like states of InAs is more delocalized than the hole-like state of GaSb, while in the core the hole-like state of GaSb is more delocalized than the electron-like state of InAs, and both favor a stronger electron-hole hybridization.

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Diameter dependence of mechanical, electronic, and structural properties of InAs and InP nanowires: A first-principles study

Cited by 65 publications

References 68 publications

Crystal facet effect on structural stability and electronic properties of wurtzite InP nanowires

Crystal facet effect on structural stability and electronic properties of wurtzite InP nanowires

First-principles study of size-, surface- and mechanical strain-dependent electronic properties of wurtzite and zinc-blende InSb nanowires

Band-inverted gaps in InAs/GaSb and GaSb/InAs core-shell nanowires

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