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

• Main Authors: Ma, Long, Shi, Wencong, Woods, Lilia M.
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2023
• Subjects: Science::Biological sciences; Science::Chemistry; Chalcogens; Kesterites
• Online Access: https://hdl.handle.net/10356/165428
• Institution: Nanyang Technological University

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 alth...