GW band structure of InAs and GaAs in the wurtzite phase

Abstract

We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study of the zinc-blende phase within the same approximations. In the InAs compound the In 4d electrons play a very important role: whether they are frozen in the core or not, leads either to a correct or a wrong band ordering (negative gap) within the Local Density Appproximation (LDA). We have calculated the GW band structure in both cases. In the first approach, we have estimated the correction to the pd repulsion calculated within the LDA and included this effect in the calculation of the GW corrections to the LDA spectrum. In the second case, we circumvent the negative gap problem by first using the screened exchange approximation and then calculating the GW corrections starting from the so obtained eigenvalues and eigenfunctions. This approach leads to a more realistic band-structure and was also used for GaAs. For both InAs and GaAs in the wurtzite phase we predict an increase of the quasiparticle gap with respect to the zinc-blende polytype.

9 pages, 6 figures, 3 tables

References in corpus (6)

• Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
• First-principles studies of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs
• Tunable effective g-factor in InAs nanowire quantum dots
• Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
• Quantum confinement effects in InAs-InP core-shell nanowires
• Fabrication, optical characterization and modeling of strained core-shell nanowires

Cited by in corpus (20)

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• Luminescence of GaAs nanowires consisting of wurtzite and zincblende segments
• All-electron GW calculation for molecules: Ionization energy and electron affinity of conjugated molecules
• First-principles studies of orbital and spin-orbit properties of GaAs, GaSb, InAs, and InSb zinc-blende and wurtzite semiconductors
• Quantum confinement effects in InAs-InP core-shell nanowires
• Single-electron transport in InAs nanowire quantum dots formed by crystal phase engineering
• Realistic multiband k.p approach from ab initio and spin-orbit coupling effects of InAs and InP in wurtzite phase
• A solid state source of photon triplets based on quantum dot molecules
• Nonlinear thermoelectric efficiency of superlattice-structured nanowires
• Photocurrents in a Single InAs Nanowire/ Silicon Heterojunction
• The influence of atmosphere on the performance of pure-phase WZ and ZB InAs nanowire transistors
• Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties
• Electronic comparison of InAs wurtzite and zincblende phases using nanowire transistors
• Exploring the Band Structure of Wurtzite InAs Nanowires Using Photocurrent Spectroscopy
• Scanning tunneling microscopy with InAs nanowire tips
• Internal field induced enhancement and effect of resonance in Raman scattering of InAs nanowires
• On the origin of electron accumulation layer at clean InAs(111) surfaces
• Band gaps of long-period polytypes of IV, IV-IV, and III-V semiconductors estimated with an Ising-type additivity model