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 –point of the Brillouin zone (gap) has been recently measured,  eV at low temperature. The electronic gap at the –point of the Brillouin zone (equivalent to the –point in the zinc-blende structure, ) 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  and 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.

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http://iopscience.iop.org.sci-hub.cc/article/10.1088/2053-1591/1/1/015702