期刊
NANO LETTERS
卷 22, 期 12, 页码 4870-4878出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.2c01306
关键词
layered perovskites; excitons; screening; halide perovskites; quantum confinement; optical properties
类别
资金
- Center for Computational Study of Excited-State Phenomena in Energy Materials (C2SEPEM) at the Lawrence Berkeley National Laboratory - U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division [DE-C02-05CH11231]
- UK Engineering and Physical Sciences Research Council (EPSRC) [EP/V010840/1]
- John Fell Oxford University Press (OUP) Research Fund
- Molecular Foundry user program
- Office of Science, Office of Basic Energy Sciences, of the US DOE [DE-AC02-5CH11231]
- INCITE program, a DOE Office of Science User Facility [DE-AC05-00OR22725]
Interlayer organic cations play a crucial role in tuning the optoelectronic properties of quasi-two-dimensional halide perovskites, and their effects can be controlled by adjusting the dielectric properties.
Interlayer organic cations in quasi-two-dimensional halide perovskites are a versatile tuning vehicle for the optoelectronic properties of these complex systems, but chemical intuition for this design route is yet to be established. Here, we use density functional theory, the GW approximation, and the Bethe-Salpeter equation approach to understand the contribution of the organic cation to the quasiparticle band gap and exciton binding energy of layered perovskites. We show that organic cations in quasi-twodimensional perovskites contribute significantly to the dielectric screening in these systems, countering quantum confinement effects on the quasiparticle band gap and the exciton binding energy. Using a simple electrostatics model inspired by parallel-plate capacitors, we decouple the organic cation and inorganic layer contributions to the effective dielectric constants and show that dielectric properties of layered perovskites are broadly tunable via the interlayer cation, providing a direct means of tuning photophysical properties for a variety of applications.
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