Structural diversity of CuZn₂InSe₄ quaternary chalcogenides: electronic and phonon properties from first principles.

ABSTRACT: First principles simulations are utilized to calculate the electronic and vibrational properties of several metastable structural phases of the CuZn₂InSe₄ quaternary chalcogenide, including stanite, kesterite, primitive mixed CuAu, wurtzite-stanite, and wurtzite-kesterite lattices. We find that although each phase is formed by nearest cation-chalcogen bonds, the structural diversity due to cation and polyhedral arrangements has direct consequences in the electronic structure. The simulations further indicate that hybrid functionals are needed to account for the s-p and p-d orbital hybridization that is found around the Fermi level, which leads to much enhanced energy band gaps when compared with standard exchange-correlation approaches. We also find that the thermal c

SUBMITTER: Ma L 

PROVIDER: S-EPMC9486974 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature