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

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.

5 pages, 4 figures

References in corpus (5)

• Superconducting nanowire single-photon detectors: physics and applications
• Predicted band structures of III-V semiconductors in wurtzite phase
• Half-Heusler Topological Insulators: A First-Principle Study with the Tran-Blaha Modified Becke-Johnson Density Functional
• GW band structure of InAs and GaAs in the wurtzite phase
• Optical Dielectric Functions of III-V Semiconductors in Wurtzite Phase

Cited by in corpus (4)

• First-principles studies of orbital and spin-orbit properties of GaAs, GaSb, InAs, and InSb zinc-blende and wurtzite semiconductors
• Realistic multiband k.p approach from ab initio and spin-orbit coupling effects of InAs and InP in wurtzite phase
• Spatial Control of Multiphoton Electron Excitations in InAs Nanowires by Varying Crystal Phase and Light Polarization
• Electronic band structure of narrow-bandgap p-n nanojunctions in heterostructured nanowires measured by electron energy loss spectroscopy