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

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...