First-principles density functional theory study of strained wurtzite InP and InAs

Hajlaoui, Chahira; Pédesseau, Laurent; Raouafi, F.; Cheikhlarbi, F. Ben; Even, Jacky; Jancu, Jean–Marc

doi:10.1088/0022-3727/46/50/505106

Cited by 15 publications

(20 citation statements)

References 25 publications

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“…Finally, it is straightforward to included strain effects by using the well established WZ strain Hamiltonian 28,30 combined with the elastic constants and deformation potentials for InAs and InP in WZ phase already reported in the literature. 26,[77][78][79] Very close to Γ-point we can estimate the effective masses by fitting a parabolic dispersion to the ab initio data. In table V, we show the values of effective masses along k z and k x directions for the highlighted energy bands of Figs.…”

Section: Discussionmentioning

confidence: 99%

Realistic multibandk·papproach fromab initioand spin-orbit coupling effects of InAs and InP in wurtzite phase

et al. 2016

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Semiconductor nanowires based on non-nitride III-V compounds can be synthesized under certain growth conditions to favor the appearance of wurtzite crystal phase. Despite the reports in literature of ab initio band structures for these wurtzite compounds, we still lack effective multiband models and parameter sets that can be simply used to investigate physical properties of such systems, for instance, under quantum confinement effects. In order to address this deficiency, in this study we calculate the ab initio band structure of bulk InAs and InP in wurtzite phase and develop an 8×8 k.p Hamiltonian to describe the energy bands around Γ point. We show that our k.p model is robust and can be fitted to describe the important features of the ab initio band structure. The correct description of the spin splitting effects that arise due to the lack of inversion symmetry in wurtzite crystals, is obtained with the k-dependent spin-orbit term in the Hamiltonian, often neglected in the literature. All the energy bands display a Rashba-like spin texture for the in-plane spin expectation value. We also provide the density of states and the carrier density as functions of the Fermi energy. Alternatively, we show an analytical description of the conduction band, valid close to Γ point. The same fitting procedure is applied to the 6×6 valence band Hamiltonian. However, we find that the most reliable approach is the 8×8 k.p Hamiltonian for both compounds. The k.p Hamiltonians and parameter sets that we develop in this paper provide a reliable theoretical framework that can be easily applied to investigate electronic, transport, optical, and spin properties of InAs-and InP-based nanostructures.

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Section: Discussionmentioning

confidence: 99%

Realistic multibandk·papproach fromab initioand spin-orbit coupling effects of InAs and InP in wurtzite phase

et al. 2016

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“…and WZ InP in Ref. [52]. From these results, the theoretical value of change in the bandgap of an InAs0.35P0.65 NW core with axial strain, , and in-plane strain, + , can be estimated from ∆E g = −9.47 −4.64( + ) eV.…”

Section: Inasp Have Been Evaluated By Linear Interpolations Between Tmentioning

confidence: 93%

Measurements of Strain and Bandgap of Coherently Epitaxially Grown Wurtzite InAsP–InP Core–Shell Nanowires

et al. 2019

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We report on experimental determination of the strain and bandgap of InAsP in epitaxially grown InAsP-InP core-shell nanowires. The core-shell nanowires are grown via metal-organic vapor phase epitaxy. The as-grown nanowires are characterized by transmission electron microscopy, Xray diffraction, micro-photoluminescence (µPL) spectroscopy and micro-Raman (µ-Raman) spectroscopy measurements. We observe that the core-shell nanowires are of wurtzite (WZ) crystal phase and are coherently strained, with the core and the shell having the same number of atomic planes in each nanowire. We determine the predominantly uniaxial strains formed in the core-shell nanowires along the nanowire growth axis and demonstrate that the strains can be described using an analytical expression. The bandgap energies in the strained WZ InAsP core materials are extracted from the µPL measurements of individual core-shell nanowires. The coherently strained core-shell nanowires demonstrated in this work offer the potentials for use in constructing novel optoelectronic devices and for development of piezoelectric photovoltaic devices. positions of the group-III and group-V atomic layers, which has potential use in making novel photovoltaic devices [36][37][38][39][40][41][42]. Other uses of the effects of coherent strain in core-shell nanowires include strain induced bandgap tuning [18,30,33,34,43] and increased carrier mobilities [33].Here we report on epitaxial growth of wurtzite (WZ) InAsP-InP core-shell nanowires in a series of shell thicknesses and measurements of strain and optical properties of the nanowires.These materials are of great interest for high speed infrared optoelectronics operated in the telecommunication wavelength window (1.3-1.5 µm), since the bandgap of InAsP can be tuned by compositions from 0.35 to 1.34 eV, corresponding to optical wavelengths from 3.5 µm to 0.9 µm.The WZ InAsP-InP core-shell nanowires are grown by metal-organic vapor phase epitaxy (MOVPE). The lattice parameters of as-grown nanowires are measured by X-ray diffraction (XRD), from which the strain is extracted. We find that the nanowires are coherently strained along This supporting information contains the following four sections: Section S1. Photoluminescence measurements of single InAsP-InP core-shell nanowires Section S2. Photoluminescence measurements of single reference InAsP nanowires Section S3. µ-Raman measurements of single InAsP-InP core-shell and reference InAsP nanowires Section S4. XRD spectra of two reference samples measured before and after removal of the InAsP nanowires

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“…As far as the theoretical results are concerned, several phenomena could explain the discrepancy: the piezoelectric field [19], the strain dependence of the effective masses [37] and the need to take into account the exciton binding energy. Furthermore, a discrepancy is observed in the literature on the theoretical values of some fundamental parameters of WZ InAs [29,35,36,38].…”

Section: Resultsmentioning

confidence: 91%

Temperature dependence of optical properties of InAs/InP quantum rod-nanowires grown on Si substrate

Alouane

Nasr

Khmissi

et al. 2021

Journal of Luminescence

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The emergence of semiconductor nanowires (NWs) as a new class of functional materials has generated a great interest in the scientific community in the fields of electronics, photonics and energy. In this work, we report on the optical properties of telecom-band emitting InAs/InP quantum rod-nanowires (QR-NWs) grown on silicon substrates by gold catalyst assisted molecular beam epitaxy (MBE). The energies of A and B band transitions in wurtzite InAs QRs are numerically evaluated by finite element method (FEM) as a function of the QR geometry and strain and compared with the experimental results obtained from photoluminescence (PL). Temperature-dependent optical properties of the QR-NWs are studied revealing that the integrated PL intensity keeps up to 30% of its value at 14 K which testify a high stability of the PL intensity. Furthermore, the investigated nanostructure shows a room temperature emission wavelength at 1.55 μm. These results demonstrate a great promise for telecom-band III-V nanoemitters monolithically grown on silicon.

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First-principles density functional theory study of strained wurtzite InP and InAs

Cited by 15 publications

References 25 publications

Realistic multibandk·papproach fromab initioand spin-orbit coupling effects of InAs and InP in wurtzite phase

Realistic multibandk·papproach fromab initioand spin-orbit coupling effects of InAs and InP in wurtzite phase

Measurements of Strain and Bandgap of Coherently Epitaxially Grown Wurtzite InAsP–InP Core–Shell Nanowires

Temperature dependence of optical properties of InAs/InP quantum rod-nanowires grown on Si substrate

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