Realistic multiband k.p approach from ab initio and spin-orbit coupling effects of InAs and InP in wurtzite phase

Abstract

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$\times$8 k.p Hamiltonian to describe the energy bands around $\Gamma$ 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 $\Gamma$ point. The same fitting procedure is applied to the 6$\times$6 valence band Hamiltonian. However, we find that the most reliable approach is the 8$\times$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.

20 pages, 17 figures, 6 tables. Supplemental material included

References in corpus (14)

• Spintronics: Fundamentals and applications
• Evidence of Majorana fermions in an Al - InAs nanowire topological superconductor
• Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
• All-electric all-semiconductor spin field effect transistors
• Predicted band structures of III-V semiconductors in wurtzite phase
• Ab-initio Prediction of Conduction Band Spin Splitting in Zincblende Semiconductors
• Polarization-driven topological insulator transition in a GaN/InN/GaN quantum well
• Electronic bands of III-V semiconductor polytypes and their alignment
• GW band structure of InAs and GaAs in the wurtzite phase
• Spin orbit coupling in bulk ZnO and GaN
• Carrier Transport in High Mobility InAs Nanowire Junctionless Transistors
• Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties
• Interband polarized absorption in InP polytypic superlattices
• Theory of electrons, holes and excitons in GaAs polytype quantum dots

Cited by in corpus (26)

• Cubic spin-orbit coupling and anomalous Josephson effect in planar junctions
• First-principles studies of orbital and spin-orbit properties of GaAs, GaSb, InAs, and InSb zinc-blende and wurtzite semiconductors
• Orbital contributions to the electron g-factor in semiconductor nanowires
• A Comprehensive Study of $g$-Factors, Elastic, Structural and Electronic Properties of III-V Semiconductors using Hybrid-Density Functional Theory
• Tuning Topological Superconductivity in Phase-Controlled Josephson Junctions with Rashba and Dresselhaus Spin-Orbit Coupling
• Vectorial control of the spin-orbit interaction in suspended InAs nanowires
• Relativistic k.p Hamiltonians for centrosymmetric topological insulators from ab initio wave functions
• $k\cdot p$ theory for phosphorene: Effective g-factors, Landau levels, and excitons
• Spin-orbit coupling in wurtzite quantum wells
• Spin-orbit coupling effects in zinc-blende InSb and wurtzite InAs nanowires: Realistic calculations with multiband $\vec{k}\cdot \vec{p}$ method
• Sensitivity of the MnTe valence band to orientation of magnetic moments
• Atomistic theory of electronic and optical properties of InAsP/InP nanowire quantum dots
• Electronic structure of full-shell InAs/Al hybrid semiconductor-superconductor nanowires: Spin-orbit coupling and topological phase space
• Wurtzite spin lasers
• Tunable proximity effects and topological superconductivity in ferromagnetic hybrid nanowires
• Persistent spin textures and currents in wurtzite nanowire-based quantum structures
• Electrical control of spins and giant g-factors in ring-like coupled quantum dots
• Improved effective equation for the Rashba spin-orbit coupling in semiconductor nanowires
• Common nonlinear features and spin-orbit coupling effects in the Zeeman splitting of novel wurtzite materials
• Unusual spin properties of InP wurtzite nanowires revealed by Zeeman splitting spectroscopy
• Spin relaxation in wurtzite nanowires
• Invariant expansion of the 30-band k.p model and its parameters for III-V compounds
• DFT2kp: effective kp models from ab-initio data
• Exploring the Band Structure of Wurtzite InAs Nanowires Using Photocurrent Spectroscopy
• Dual topological insulator with mirror symmetry protected helical edge states
• Physical Pictures for Quasisymmetry in Crystals