TY - DATA T1 - Band Gap Engineering of Cs3Bi2I9 Perovskites with Trivalent Atoms Using a Dual Metal Cation PY - 2016/12/16 AU - Ki-Ha Hong AU - Jongseob Kim AU - Lamjed Debbichi AU - Hyungjun Kim AU - Sang Hyuk Im UR - https://acs.figshare.com/articles/journal_contribution/Band_Gap_Engineering_of_Cs_sub_3_sub_Bi_sub_2_sub_I_sub_9_sub_Perovskites_with_Trivalent_Atoms_Using_a_Dual_Metal_Cation/4498478 DO - 10.1021/acs.jpcc.6b12426.s001 L4 - https://ndownloader.figshare.com/files/7269413 KW - band Gap Engineering KW - Cs 3 BiXI 9 KW - band gap KW - band gap modulation behaviors KW - Dual Metal Cation Ternary metal halides KW - Cs 3 Bi 2 KW - 3 X 2 KW - Pb-based halide perovskites N2 - Ternary metal halides (A3X2I9) have attracted considerable interest because they have good stability and reduced toxicity compared with Pb-based halide perovskites. The main issue with A3X2I9 is their band gap, which is relatively large for use in a single junction solar cell (1.9–2.2 eV for the Cs3Bi2I9). This theoretical study found that the band gap of Cs3Bi2I9 can be successfully modulated by using dual metal cations, i.e., by forming Cs3BiXI9 (X: trivalent cation). Among the various trivalent atoms investigated, In and Ga showed very promising band gap modulation behaviors. Additionally, the indirect band gap of Cs3Bi2I9 can be changed into a direct band gap. ER -