Computer simulation of the structure and raman spectra of GaAs polytypes

The structure, energy of formation, and Raman spectra of several polytypes (3C, 2H, 4H, and 8H) of gallium arsenide GaAs have been investigated using quantum mechanical calculations based on the local density functional theory. It has been found that the energy of the formation of hexagonal polytypes increases with an increase in the length of the periodicity and approaches the value corresponding to the ground state, i.e., to the structure of the 3C polytype. It has been shown that the calculated frequencies of normal vibrations of different polytypes are consistent, with good accuracy (±6 cm^?1), with the scheme of folding of the phonon branches. In the calculated Raman spectra of the polytypes, there are new lines (forbidden in the spectrum of the 3C polytype) which can serve as characteristic lines of other polytypes. Similar lines can be found in the Raman spectra of GaAs nanowhiskers. This result has opened up new prospects for the application of Raman spectroscopy to the characterization of the structure of these nano-objects.