Electronic band structure of rhenium dichalcogenides

TL;DR

This paper investigates the complex electronic band structures of ReS2 and ReSe2, revealing their indirect band gaps and emphasizing the importance of analyzing the entire Brillouin zone for accurate electronic properties.

Contribution

It provides detailed three-dimensional plots of constant energy surfaces, showing the non-high-symmetry locations of band extrema in ReS2 and ReSe2.

Findings

Both materials are indirect gap semiconductors.

Valence band maximum and conduction band minimum are not at high symmetry points.

Careful analysis of the entire Brillouin zone is necessary.

Abstract

The 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 may not be located at special high symmetry points. We find that both materials are indirect gap materials and that one must be careful to consider the whole Brillouin zone volume in addressing this question.