Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 26, Issue 4, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/26/4/045801
Keywords
band structures; semiconductors; optical dielectric functions; empirical pseudopotentials
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Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the lonsdaleite (hexagonal diamond) phase using a transferable model empirical pseudopotential method with spin-orbit interactions. We calculate their band structures and extract various relevant parameters. Differences between the cubic and hexagonal phases are highlighted by comparing their densities of states. While diamond and Si remain indirect gap semiconductors in the lonsdaleite phase, Ge transforms into a direct gap semiconductor with a much smaller bandgap. We also calculate complex dielectric functions for different optical polarizations and find strong optical anisotropy. We further provide expansion parameters for the dielectric functions in terms of Lorentz oscillators.
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