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Energy Level Tuning at the MAPbI3 Perovskite/Contact Interface Using Chemical Treatment AITranslate

Daniele Meggiolaro; Edoardo Mosconi; Andrew H. Proppe; Rafael QuinteroBermudez; Shana O. Kelley; Edward H. Sargent; Filippo De Angelis;
Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO);Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO); University of Toronto; University of Toronto; University of Toronto; University of Toronto; University of Perugia
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Publisher: ACS
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Abstract AITranslate

Metal halide perovskites are rivaling established materials for thin film photovoltaics. Being able to tune interfacial alignment of energy levels may allow a further boost to the efficiency of perovskite optoelectronic devices. By using Density Functional Theory (DFT) modeling and experimental analysis, we show that the band edge energies of the prototypical MAPbI3 (MA = methylammonium) perovskite can in principle be varied by as much as 1 eV via postsynthetic chemical treatment. In particular, MAI-rich (PbI2-rich) surfaces induce an energy upshift (downshift) of the perovskite band energies, and this can either inhibit or favor hole transfer at the perovskite/HTL interface.

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DOI：https://doi.org/10.1021/acsenergylett.9b01584

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Citation Information:

Metal halide perovskites are rivaling established materials for thin film photovoltaics. Being able to tune interfacial alignment of energy levels may allow a further boost to the efficiency of perovskite optoelectronic devices. By using Density Functional Theory (DFT) modeling and experimental analysis, we show that the band edge energies of the prototypical MAPbI3 (MA = methylammonium) perovskite can in principle be varied by as much as 1 eV via postsynthetic chemical treatment. In particular, MAI-rich (PbI2-rich) surfaces induce an energy upshift (downshift) of the perovskite band energies, and this can either inhibit or favor hole transfer at the perovskite/HTL interface.

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GB/T 7714-2015 [1] Daniele Meggiolaro, Edoardo Mosconi, Andrew H. Proppe, et al. ACS Energy Letters, 2019(4). DOI:10.1021/acsenergylett.9b01584.
MLA [1] Daniele Meggiolaro, et al., ACS Energy Letters, no. 4, 2019, https://doi.org/10.1021/acsenergylett.9b01584.
APA [1] Daniele Meggiolaro, Edoardo Mosconi, Andrew H. Proppe, Rafael QuinteroBermudez, Shana O. Kelley, Edward H. Sargent, & Filippo De Angelis. (2019). ACS Energy Letters(4). https://doi.org/10.1021/acsenergylett.9b01584
IEEE [1] Daniele Meggiolaro, Edoardo Mosconi, Andrew H. Proppe, Rafael QuinteroBermudez, Shana O. Kelley, Edward H. Sargent, and Filippo De Angelis, ACS Energy Letters, no. 4, 2019, doi: 10.1021/acsenergylett.9b01584.