Kim, Jongseob Kim, Hyungjun Chandran, Mahesh Lee, Seung-Cheol Im, Sang Hyuk Hong, Ki-Ha 2024-01-19T22:04:11Z 2024-01-19T22:04:11Z 2021-09-03 2018-08 2166-532X https://pubs.kist.re.kr/handle/201004/121112 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. (C) 2018 Author(s). English AMER INST PHYSICS HALIDE DOUBLE PEROVSKITES EFFICIENCY Impacts of cation ordering on bandgap dispersion of double perovskites Article 10.1063/1.5027230 1 APL MATERIALS, v.6, no.8 APL MATERIALS 6 8 scie scopus 000443756800009 2-s2.0-85047638542 Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Science & Technology - Other Topics Materials Science Physics Article HALIDE DOUBLE PEROVSKITES EFFICIENCY Double Perovskite Cation ordering change Density Functional Theory Solar Cell Materials