2021
DOI: 10.1021/acsami.0c22550
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Interfacial Enhancement of Photovoltaic Performance in MAPbI3/CsPbI3 Superlattice

Abstract: Perovskite solar cells have continued to fascinate over the past decade due to fast increasing power conversion efficiency and very low fabrication cost but still suffered from poor stability. Interface engineering is evolved to be one of the most promising solutions to the instability problem. In this work, we perform a first-principles study on the MAPbI 3 /CsPbI 3 interface system, aiming at clarifying the underlying mechanism of interfacial enhancement of solar cell performance. We devise the atomistic mod… Show more

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Cited by 18 publications
(15 citation statements)
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“…[23] The adsorption of all the PMs onto the perovskite surface is spontaneous with negative adsorption energies. The more negative E ads indicates the stronger interaction [14c, 23,24] and the more durable passivation effect. The E ads absolute values of PMs on the perovskite surfaces are 0.39, 0.92, 1.37, 1.07, and 1.14 eV, respectively for 2-MP, 2-MEP, 2-MDEP, 2-MTEP, and 2-MQEP, which gradually increase and then decrease with the extension of the carbon chain.…”
Section: Structure and Adsorption Energy Of Pm@mapbimentioning
confidence: 99%
“…[23] The adsorption of all the PMs onto the perovskite surface is spontaneous with negative adsorption energies. The more negative E ads indicates the stronger interaction [14c, 23,24] and the more durable passivation effect. The E ads absolute values of PMs on the perovskite surfaces are 0.39, 0.92, 1.37, 1.07, and 1.14 eV, respectively for 2-MP, 2-MEP, 2-MDEP, 2-MTEP, and 2-MQEP, which gradually increase and then decrease with the extension of the carbon chain.…”
Section: Structure and Adsorption Energy Of Pm@mapbimentioning
confidence: 99%
“…In the atomic relaxations, the atoms were allowed to relax until the forces converged to 0.02 eV/Å. To calculate the energy barriers for reactions, we employed the nudged elastic band (NEB) method [49] as implemented in Python script Pastafarian 1 in conjunction with SIESTA code as applied in our previous work [50,51]. During the NEB run, all the atoms were allowed to relax with the convergence threshold for force of 0.05 eV/Å.…”
Section: Computational Detailsmentioning
confidence: 99%
“…Moreover, the fabrication cost is quite low due to the abundance of raw materials and the facile synthesis method, highlighting their industrial potentiality and practicality. However, the long-term stability of PSCs was found to be poor, representing one of the challenges hindering their commercial utilization. , This is originated from constituent materials such as perovskite photoabsorbers and electron/hole transporting materials (E/HTMs), as well as device architecture. To address this challenging issue, there have been developed numerous technologies, including materials composition engineering and interface engineering. …”
Section: Introductionmentioning
confidence: 99%