Band Gap Engineering of Cs3Bi2I9 Perovskites with Trivalent Atoms Using a Dual Metal Cation

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• 作者：Ki-Ha Hong ; Jongseob Kim ; Lamjed Debbichi ; Hyungjun Kim ; Sang Hyuk Im
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：January 12, 2017
• 年：2017
• 卷：121
• 期：1
• 页码：969-974
• 全文大小：510K
• ISSN：1932-7455

文摘

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.