Impacts of cation ordering on bandgap dispersion of double perovskites
- Impacts of cation ordering on bandgap dispersion of double perovskites
- 이승철; 김종섭; 김형준; Mahesh Chandran; 임상혁; 홍기하
- Double Perovskite; Cation ordering change; Density Functional Theory; Solar Cell Materials
- Issue Date
- APL materials
- VOL 6, NO 8, 084903
- Double perovskites using dual metal cations are promising candidates for Pb-free perovskites. This study shows that the electronic structures of double perovskites (A(2)B(+)B(3+)X(6)) can be significantly modulated by cation ordering changes. The bandgap of Cs2AgBiCl6 can be affected by changing octahedron alignments, and even zero gap states can be realized for the 2-dimensional BiCl6 (AgCl6) configuration. It is presented that different types of B+/B3+-site orderings in double perovskites could be the origin of bandgap dispersion. Comparative studies on the various compositions show that, among B+/B3+ cations, Tl/Bi could be promising for the suppression of ordering variation.
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