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

• المؤلفون الرئيسيون: Ma, Long, Shi, Wencong, Woods, Lilia M.
• مؤلفون آخرون: School of Biological Sciences
• التنسيق: مقال
• اللغة: English
• منشور في: 2023
• الموضوعات: Science::Biological sciences; Science::Chemistry; Chalcogens; Kesterites
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/165428
• المؤسسة: 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...