6533b857fe1ef96bd12b4ee0
RESEARCH PRODUCT
Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties
Andrés CantareroLuis C. O. Dacalsubject
Materials sciencePolymers and PlasticsFOS: Physical sciencesBiomaterialschemistry.chemical_compoundsymbols.namesakeCondensed Matter::Materials ScienceAb initio quantum chemistry methodsMesoscale and Nanoscale Physics (cond-mat.mes-hall)Electronic band structureWurtzite crystal structureCondensed Matter - Materials ScienceCondensed matter physicsCondensed Matter - Mesoscale and Nanoscale PhysicsCondensed Matter::Otherbusiness.industryMetals and AlloysMaterials Science (cond-mat.mtrl-sci)Condensed Matter::Mesoscopic Systems and Quantum Hall EffectSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsBrillouin zoneSemiconductorchemistryCrystal field theorysymbolsIndium arsenidebusinessRaman scatteringdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-10-21 |