Insight into the Interface Engineering of a SnO2/FAPbI3 Perovskite Using Lead Halide as an Interlayer: A First-Principles Study

Wang, Yunfei; Mei, Xinyi; Qiu, Junming; Zhou, Qisen; Jia, Donglin; Yu, Mei; Liu, Jianhua; Zhang, Xiaoliang

doi:10.1021/acs.jpclett.1c03213

Cited by 14 publications

(16 citation statements)

References 76 publications

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“…Due to the combined advantages of perovskites and quantum dots (QDs), such as low cost, solution processability, tunable bandgap energy (E g ) and high stability [1][2][3][4][5][6][7][8][9], perovskite QDs (PQDs) have received increasing attention for application in light-emitting diodes [10,11], photodetector [12][13][14], and solar cells [15,16]. Since the first PQD solar cells (PQDSCs) were successfully fabricated by Swarnkar et al in 2016 [17], with the material synthesis improvement [18][19][20], post-treatment of PQDs [21][22][23][24][25], and tuning device structure of solar cells [26][27][28][29], the performance of inorganic CsPbI 3 PQDSCs has considerably improved.…”

Section: Introductionmentioning

confidence: 99%

Ligand exchange engineering of FAPbI3 perovskite quantum dots for solar cells

Fan

Gao

Mei

et al. 2022

Front. Optoelectron.

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Formamidinium lead triiodide (FAPbI3) perovskite quantum dots (PQDs) show great advantages in photovoltaic applications due to their ideal bandgap energy, high stability and solution processability. The anti-solvent used for the post-treatment of FAPbI3 PQD solid films significantly affects the surface chemistry of the PQDs, and thus the vacancies caused by surface ligand removal inhibit the optoelectronic properties and stability of PQDs. Here, we study the effects of different anti-solvents with different polarities on FAPbI3 PQDs and select a series of organic molecules for surface passivation of PQDs. The results show that methyl acetate could effectively remove surface ligands from the PQD surface without destroying its crystal structure during the post-treatment. The benzamidine hydrochloride (PhFACl) applied as short ligands of PQDs during the post-treatment could fill the A-site and X-site vacancies of PQDs and thus improve the electronic coupling of PQDs. Finally, the PhFACl-based PQD solar cell (PQDSC) achieves a power conversion efficiency of 6.4%, compared to that of 4.63% for the conventional PQDSC. This work provides a reference for insights into the surface passivation of PQDs and the improvement in device performance of PQDSCs. Graphical abstract

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Section: Introductionmentioning

confidence: 99%

Ligand exchange engineering of FAPbI3 perovskite quantum dots for solar cells

Fan

Gao

Mei

et al. 2022

Front. Optoelectron.

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“…In addition to the theoretical understanding of the interaction between the perovskite and F4TCNQ , the charge transfer at the HTL/PVK interface was also studied using Bader charge analysis. 42,43 Fig. 3e–g display the charge density differences of PbI 2 -PVK interacting with m-PTAA and F4TCNQ , as well as FAI-PVK interacting with F4TCNQ , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…In addition to the theoretical understanding of the interaction between the perovskite and F4TCNQ, the charge transfer at the HTL/PVK interface was also studied using Bader charge analysis. 42,43 PVK interacting with m-PTAA and F4TCNQ, as well as FAI-PVK interacting with F4TCNQ, respectively. The electron depletion and accumulation are represented by blue and yellow isosurfaces, respectively.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Understanding the dopant of hole-transport polymers for efficient inverted perovskite solar cells with high electroluminescence

et al. 2023

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“…To fundamentally understand the improved surface passivation of the CQD using DMAI, the interaction between the CQD and DMAI was theoretically calculated using the density functional theory (DFT) with the Vienna Ab Initio Simulation Package (VASP) code 53 . The dissociation energy (De) of I − from PbI2 and DMAI (detailed calculation process of dissociation energy can be found in Fig.…”

Section: Resultsmentioning

confidence: 99%

Colloidal Quantum Dot Solids with a Diminished Epitaxial PbI2 Matrix for Efficient Infrared Solar Cells

Zhang¹,

Zhou²,

Mei³

et al. 2022

Acta Physico Chimica Sinica

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Colloidal quantum dots (CQDs) are extremely promising infrared optoelectronic materials for efficient solar cells owing to their strong infrared absorption with tunable spectra. However, the liquid-state ligand exchange of CQDs using ammonium acetate (AA) as an additive generally resulted in intensive charge-transport barriers within the CQD solids. This is induced by the highbandgap PbI2 matrix, which considerably affects the charge-carrier extraction of CQD solar cells (CQDSCs), and thus their photovoltaic performance. Herein, dimethylammonium iodide (DMAI) was used as an additive instead for the liquidstate ligand exchange, substantially eliminating the PbI2 matrix capping the CQDs and simultaneously restraining CQD fusion during the ligand exchange, thereby reducing the barriers for the charge-carrier transport within the CQD solids. Extensive experimental studies and theoretical calculations were performed to link the surface chemistry of the CQDs with the charge-carrier dynamics within the CQD solids and full solar cell devices. The theoretical calculation results reveal that DMAI which possess small dissociation energy could finely regulate the ligand exchange of CQDs, resulting in the suppressed energetic disorder and diminished charge-transport barriers in the CQD solids compared to those of the CQD solids prepared using AA. The DMAI-treated quantum dots were characterized and analyzed by transmission electron microscopy, X-ray photoelectron spectroscopy, and 2D grazing-incidence wide-and small-angle X-ray scattering spectrometry. The results show PbI2-related Bragg peaks in the AA-treated CQD solid films, indicating a thick layer of PbI2 crystal matrix being formed in the CQD solids, whereas there was no obvious PbI2 signal observed in DMAI-treated CQD solids. These results also demonstrate that DMAI provides additional I − , improving the surface passivation of the CQDs and reducing trap-assisted recombination. For the infrared photovoltaic applications, the CQDSC devices were fabricated, which shows that the photovoltaic performance of CQDSCs was significantly improved. The power conversion efficiency of DMAI-based CQDSCs was improved by 17.8% compared with that of the AA-based CQDSC. The charge-carrier dynamics in both CQD solids and full solar cell devices were analyzed in detail, revealing that the improved photovoltaic performance in DMAI-based CQDSCs was attributed to the facilitated charge-carrier transport within the CQD solids and suppressed trap-assisted recombination, resulting from eliminated charge-transport barriers and improved surface passivation of CQDs, respectively. This work provides a new avenue to controlling the surface chemistry of infrared CQDs and a feasible approach to substantially diminishing the charge transfer barriers of CQD solids for infrared solar cells.

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Insight into the Interface Engineering of a SnO₂/FAPbI₃ Perovskite Using Lead Halide as an Interlayer: A First-Principles Study

Cited by 14 publications

References 76 publications

Ligand exchange engineering of FAPbI3 perovskite quantum dots for solar cells

Ligand exchange engineering of FAPbI3 perovskite quantum dots for solar cells

Understanding the dopant of hole-transport polymers for efficient inverted perovskite solar cells with high electroluminescence

Colloidal Quantum Dot Solids with a Diminished Epitaxial PbI<sub>2</sub> Matrix for Efficient Infrared Solar Cells

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