期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 9, 期 3, 页码 620-627出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b03286
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- project PERSEO-PERrovskite-based Solar cells: towards high Efficiency and lOng-term stability (Bando PRIN Italian Ministry of University and Scientific Research (MIUR) Decreto Direttoriale) [2488, 20155LECAJ]
The performance of lead-halide perovskites in optoelectronic devices is due to a unique combination of factors, including highly efficient generation, transport, and collection of photogenerated charge carriers. The mechanism behind efficient charge generation in lead-halide perovskites is still largely unknown. Here, we investigate the factors that influence the exciton binding energy (E-b) in a series of metal-halide perovskites using accurate first-principles calculations based on solution of the Bethe-Salpeter equation, coupled to ab initio molecular dynamics simulations. We find that E-b is strongly modulated by screening from low-energy phonons, which account for a factor similar to 2 E-b reduction, while dynamic disorder and rotational motion of the organic cations play a minor role. We calculate E-b = 15 meV for MAPbI(3), in excellent agreement with recent experimental estimates. We then explore how different material combinations (e.g., replacing Pb -> Pb:Sn -> Sn; and MA -> FA -> Cs) may lead to different E-b values and highlight the mechanisms underlying E-b tuning.
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