Structural stability and electronic structures of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>InP</mml:mi></mml:mrow></mml:math>nanowires: Role of surface dangling bonds on nanowire facets

Akiyama, Toru; Nakamura, Kohji; T, Ito

doi:10.1103/physrevb.73.235308

Cited by 105 publications

(77 citation statements)

References 37 publications

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“…For the WZ-NWs, the surface DB states and the size of NWs determine the band character and energy gap in the small diameters, but the value of the band gap is dependent on only the NW size in larger diameters. The similar behaviour is reported for InP-NWs [40]. To analyze the behaviour of the band gaps and to further study the electronic properties of these nanostructures, the total (whole cell contribution) density of states ( figure 5) and the contribution of the core, surface and edge atoms are calculated using tetrahedron method [50].…”

Section: Electronic Propertiessupporting

confidence: 56%

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Faraji

Mokhtari

2010

Physics Letters A

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In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle calculations within plane-wave pseudopotential method. A phenomenological model is used to explain the role of dangling bonds in the stability of the NWs. In contrast to the bulk phase, ZB-NWs with diameter less than 133.3Å are found to be less favorable over WZ-NWs, in which the surface dangling bonds (DBs) on the NW facets play an important role to stabilize the NWs. Furthermore, both ZB and WZ NWs are predicted to be semiconductor and the values of the band gaps are dependent on the surface DBs as well as the size and shape of NWs. Finally, we performed atom projected density-of states (PDOSs) analysis by calculating the localized density of states on the surface atoms, as well as on the core and edge atoms.

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Section: Electronic Propertiessupporting

confidence: 56%

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Faraji

Mokhtari

2010

Physics Letters A

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“…Investigation of NWs revealed remarkable structural results, such as the occurrence of the wurtzite ͑WZ͒ crystal structure on arsenide and phosphide III-V compounds. [1][2][3][4][5] Typically, this phase is not present in their bulk counterparts, which crystallize in the zinc-blende ͑ZB͒ structure. 6 Glas et al 5 have demonstrated that the vapor-liquid-solid ͑VLS͒ growth mode favors the WZ phase along the ͓0001͔ direction as compared to ͓111͔ ZB phase because the surface energy of certain crystal plans are lower under this phase as compared to the ZB structure.…”

Section: Introductionmentioning

confidence: 99%

Valence-band splitting energies in wurtzite InP nanowires: Photoluminescence spectroscopy andab initiocalculations

et al. 2010

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We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on "ab initio" calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.

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“…In this way, zinc-blende/wurtzite heterostructures in arsenides and phosphides have been realized. [3][4][5][6][7][8] An example of such a wurtzite/zinc-blende/wurtzite quantum-well structure is given in Fig. 1.…”

Section: Introductionmentioning

confidence: 99%

Structural and optical properties of high quality zinc-blende/wurtzite GaAs nanowire heterostructures

et al. 2009

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The structural and optical properties of three different kinds of GaAs nanowires with 100% zinc-blende structure and with an average of 30% and 70% wurtzite are presented. A variety of shorter and longer segments of zinc-blende or wurtzite crystal phases are observed by transmission electron microscopy in the nanowires. Sharp photoluminescence lines are observed with emission energies tuned from 1.515 eV down to 1.43 eV when the percentage of wurtzite is increased. The downward shift of the emission peaks can be understood by carrier confinement at the interfaces, in quantum wells and in random short period superlattices existent in these nanowires, assuming a staggered band offset between wurtzite and zinc-blende GaAs. The latter is confirmed also by time-resolved measurements. The extremely local nature of these optical transitions is evidenced also by cathodoluminescence measurements. Raman spectroscopy on single wires shows different strain conditions, depending on the wurtzite content which affects also the band alignments. Finally, the occurrence of the two crystallographic phases is discussed in thermodynamic terms.

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Structural stability and electronic structures ofInPnanowires: Role of surface dangling bonds on nanowire facets

Cited by 105 publications

References 37 publications

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Valence-band splitting energies in wurtzite InP nanowires: Photoluminescence spectroscopy andab initiocalculations

Structural and optical properties of high quality zinc-blende/wurtzite GaAs nanowire heterostructures

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