Electronic band structure of rhenium dichalcogenides

Surani M. Gunasekera, Daniel Wolverson, Lewis S. Hart, Marcin Mucha-Kruczynski

Published 2018-01-09Version 1

Calculated band structures of bulk transition metal dichalcogenides ReS2 and ReSe2 are presented, showing the complicated nature of the interband transitions in these materials, with several close-lying band gaps. Three-dimensional plots of constant energy surfaces in the Brillouin zone at energies near the band extrema are used to show that the valence band maximum and conduction band minimum are not located at any special high symmetry points. We show that, at the level of approximation of our calculations, both materials are indirect gap materials and that one must be careful to consider the whole Brillouin zone volume in addressing this question.