Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties

L. C. O. Dacal; A. Cantarero

doi:10.1088/2053-1591/1/1/015702

Home/Archive/arXiv

arXiv · 1310.5652

Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties

L. C. O. Dacal·A. Cantarero

View original source ↗Read source document ↗Export metadata ↓

Abstract

Most III-V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different electronic band gap when compared with that grown in the zinc-blende phase. The electronic gap of wurtzite InAs at the Gamma-point of the Brillouin zone (E0 gap) has been recently measured, E0 = 0.46 eV at low temperature. The electronic gap at the A point of the Brillouin zone (equivalent to the L point in the zinc-blende structure, E1) has also been obtained recently based on a resonant Raman scattering experiment. In this work, we calculate the band structure of InAs in the zinc-blende and wurtzite phases, using the full potential linearized augmented plane wave method, including spin-orbit interaction. The electronic band gap has been improved through the modified Becke-Johnson exchange-correlation potential. Both the E0 and E1 gaps agree very well with the experiment. From the calculations, a crystal field splitting of 0.122 eV and a spin-orbit splitting of 0.312 eV (the experimental value in zinc-blende InAs is 0.4 eV) has been obtained. Finally, we calculate the dielectric function of InAs in both the zinc-blende and wurtzite phases and a comparative discussion is given.

Explore related subjects

cond-mat.mes-hall cond-mat.mtrl-sci

Keep this discovery

Explore connections, maps & timelines

BibTeX RIS

L. C. O. Dacal, A. Cantarero. 2014-02-26. Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties. https://doi.org/10.1088/2053-1591%2F1%2F1%2F015702

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Benzo-bis(imidazole) self-assembled monolayers molecular junctions in meta or para conformation: effects of protonation on the electrical and thermal conductances

We report the thermal conductances of molecular junctions made of self-assembled monolayers of benzo-bis(imidazole) molecules, without side groups or functionalized with two phenylamine side groups. In the two cases, when the molecules are connected to the electrodes by thiol anchoring groups in the meta-position, the thermal conductance is decreased compared to the same molecules connected in the para-position (ca. 16-29 nW/K and ca. 37-40 nW/K, respectively) in agreement with the theoretically predicted phonon interference effect in molecular junctions. Upon protonation, the thermal conductances of the meta-connected molecular junction increase by about 50% (reversible behavior upon deprotonation). The fact that only the thermal conductance of the meta-connected molecular junction is sensitive to the protonation/deprotonation is tentatively related to modifications of the structural organization of the molecules in the monolayer, which modifies the thermal conductance at the molecule/electrode interfaces. The electrical conductance is lower for the meta-connected molecule than for the para-connected one, due to destructive quantum interferences, as expected and reported for other molecular junctions. The conductance further decreases (reversibly) upon protonation. The energy position of the molecular orbital involved in the electron transport is not modified by the protonation and the decrease in current is related to changes in the molecule organization in the monolayer, which modulate the electronic coupling energy at the molecule/electrode interfaces.

cond-mat.mes-hall↗

arXiv2026

Hydrodynamics of two-dimensional electrons due to scattering by disorder

The hydrodynamic regime of electron transport, induced by fast inter-electron collisions, was discovered in high-quality nanostructures in recent ten years. However, signs of hydrodynamic transport, primarily, the giant negative magnetoresistance, were observed even at very low temperatures, when electron-electron scattering is too weak to affect the transport. To address this puzzle, here we develop a theory of mixed, hydrodynamic and non-Markovian, magnetotransport of two-dimensional electrons at zero temperature in samples with weak but still important disorder. Namely, we account for both the memory effects at electron scattering by localized defects in magnetic field and an unconventional viscosity effect due to electron scattering by defects in bulk and by rough sample edges. Solution of the model yields a strong negative magnetoresistance, which exhibits at zero magnetic field a sharp maximum in narrower samples or a blunt maximum in wider samples. This and other our results explain various properties of the giant negative magnetoresistance observed on ultra-high-quality GaAs quantum wells, thereby we apparently reveal the nature of low-temperature magnetotransport in these systems.

cond-mat.mes-hall↗

arXiv2026

Symplectic Hopf Insulator: Delicate Topology in Bosonic Bogoliubov-de Gennes Systems

Recent advances in topological phases have highlighted the role of symplectic (Krein-space) topology in the classification of bosonic Bogoliubov-de Gennes (BBdG) systems. In this work, we construct a BBdG realization of Hopf topology, which we dub the symplectic Hopf insulator, starting from a microscopic Bose-Hubbard generalization of the Moore-Ran-Wen model with weak on-site interactions treated within a Bogoliubov approximation. The resulting BBdG system admits a symplectic Hopf invariant, which we show to be integer-quantized for isolated bands. We establish that this topology is intrinsically delicate, requiring exactly two bosonic modes per unit cell, while remaining robust against weak interactions over a range of mass parameters. Upon terminating the three-dimensional insulator at a boundary, we find topologically protected in-gap surface states at finite excitation energy, whose protection is itself delicate. Our results establish the symplectic Hopf insulator as a robust yet delicate topological phase in weakly interacting bosonic systems lying beyond the tenfold-way classification.

cond-mat.mes-hall↗