Theoretical investigation of the structural and electronic properties of Al-decorated TiO2/perovskite interfaces

Xiao, Wei; Pu, Wenhua; Wang, J.W.; Wang, X.; Sun, Lu; Cui, Jian Dong; Wang, L.G.

doi:10.1016/j.apsusc.2019.06.209

Cited by 5 publications

(5 citation statements)

References 37 publications

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Section: Resultsmentioning

confidence: 99%

“…Then, we calculated the lattice mismatch of the SnO 2 /perovskite heterointerfaces to be about 11% (Table ), larger than that (7.35%) of TiO 2 /perovskite heterointerfaces. However, compared to the stable PbI 2 /TiO 2 interfaces (0.93 J/m 2 ), the SnO 2 /perovskite interface is energetically more stable even though it has a large mismatch . But when referred to the heterointerfaces of traditional CZTS/CdS solar cells (3.05 J/m 2 ), it can be deduced that the binding at the SnO 2 /perovskite interfaces is still relatively weak …”

Section: Resultsmentioning

confidence: 99%

“…However, compared to the stable PbI 2 /TiO 2 interfaces (0.93 J/m 2 ), the SnO 2 /perovskite interface is energetically more stable even though it has a large mismatch. 50 But when referred to the heterointerfaces of traditional CZTS/CdS solar cells (3.05 J/m 2 ), it can be deduced that the binding at the SnO 2 /perovskite interfaces is still relatively weak. 51 In order to study why the stability of the PbI 2 /SnO 2 interface is better, we continue to study the bonding characteristics at SnO 2 /perovskite interfaces from the atomic and electronic levels.…”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Stress and Defect Effects on Electron Transport Properties at SnO₂/Perovskite Interfaces: A First-Principles Insight

Xiao

Wang

et al. 2022

ACS Omega

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The structural and electronic properties of interfaces play an important role in the stability and functionality of solar cell devices. Experiments indicate that the SnO 2 /perovskite interfaces always show superior electron transport efficiency and high structural stability even though there exists a larger lattice mismatch. Aiming at solving the puzzles, we have performed density-functional theory calculations to investigate the electronic characteristics of the SnO 2 /perovskite interfaces with various stresses and defects. The results prove that the PbI 2 /SnO 2 interfaces have better structural stability and superior characteristics for the electron transport. The tensile stress could move the conduction band minimum (CBM) of CH 3 NH 3 PbI 3 upward, while the compressive stress could move the CBM of SnO 2 downward. By taking into account the stress effect, the CBM offset is 0.07 eV at the PbI 2 /SnO 2 interface and 0.28 eV at the MAI/SnO 2 interface. Moreover, our calculations classify V I and I i at the PbI 2 /SnO 2 interface and Sn–I, I i and Sn i at the MAI/SnO 2 interface as harmful defects. The I i defects are the most easily formed harmful defects and should be avoided at both interfaces. The calculated results are in agreement with the available experimental observations. The present work provides a theoretical basis for improving the stability and photovoltaic performance of the perovskite solar cells.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Stress and Defect Effects on Electron Transport Properties at SnO₂/Perovskite Interfaces: A First-Principles Insight

Xiao

Wang

et al. 2022

ACS Omega

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“…Recently, intensive efforts have been devoted to improving the electron transport layer (ETL)/perovskite layer, perovskite layer/hole transport layer, and the front and back contact interfaces [ 12 , 13 , 14 ]. Concurrently, various functional materials have been investigated to overcome the interfacial losses in PSC for performance enhancement.…”

Section: Introductionmentioning

confidence: 99%

Boosting the Performance of Perovskite Solar Cells through Systematic Investigation of the Annealing Effect of E-Beam Evaporated TiO2

Xue

Chen

et al. 2023

Micromachines

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Electron transport layer (ETL) plays an undeniable role in improving the performance of n-i-p planar perovskite solar cells (PSCs). Titanium dioxide (TiO2) is known as a promising ETL material for perovskite solar cell. In this work, the effect of annealing temperature on optical, electrical, and surface morphology of the electron-beam (EB)-evaporated TiO2 ETL, and consequently on the performance of perovskite solar cell, was investigated. It was found that annealing treatment at an optimized temperature of 480 °C considerably improved the surface smoothness, density of grain boundaries, and carrier mobility of TiO2 film, which resulted in nearly 10-fold improvement in power conversion efficiency (11.16%) in comparison with the unannealed device (1.08%). The improvement in performance of the optimized PSC is attributed to the acceleration of charge carrier extraction, as well as suppression of the recombination at the ETL/Perovskite interface.

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“…[36] When the TiO 2 is deposited on the PbIterminated MAPbI 3 , namely exposing the perovskite Pb and I ions at the interfaces, the interfacial interactions occur mainly through the attractions between the I and Ti ions as well as the attractions between the Pb and O species. [37,38] When the TiO 2 is covered on the MAI-terminated MAPbI 3 , namely exhibiting the exposure of the MA and I species at the interfaces, however, the interfacial interactions arise mainly through the binding of perovskite I ions to under-coordinated Ti ions and the short-strong hydrogen bonding (SSHB) between the perovskite N-attached H species and the O ions at the surface of the TiO 2 layer. [39,40] The SSHB is supported by the Stark effect which has been attributed to the existence of permanent dipoles at the TiO 2 /MAPbI 3 interfaces owing to the local order of the oriented MA cations.…”

Section: Introductionmentioning

confidence: 99%

Role of Dipolar Organic Cations on Light‐triggered Charge Transfer at TiO₂/CH₃NH₃PbI₃ Interfaces

Zhang

Feng

et al. 2023

ChemPhysChem

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The TiO2/MAPbI3 (MA=CH3NH3) interfaces have manifested correlation with current‐voltage hysteresis in perovskite solar cells (PSCs) under light illumination conditions, but the relations between the photo‐induced charge transfer and the collective polarization response of the dipolar MA cations are largely unexplored. In this work, we adopt density functional theory (DFT) and time‐dependent DFT approach to study the light‐triggered charge transfer across the TiO2/MAPbI3 interfaces with MAI‐ and PbI‐exposed terminations. It is found that regardless of the surface exposure of the MAPbI3, the photo‐induced charge transfer varies when going from the ground‐state geometries to the excited‐state configurations. Besides, thanks to the electrostatic interactions between the ends of MA cations and the photogenerated electrons, the photo‐induced charge transfer across the interfaces is enhanced (weakened) by the negatively (positively) charged CH3 (NH3) moieties of the MA species. Resultantly, the positively charged iodine vacancies at the TiO2/MAPbI3 interfaces tend to inhibit the charge transfer induced by light. Combining with the energy level alignment which is significantly modulated by the orientation of the MA species at the interfaces, the dipolar MA cations might be a double‐edge sword for the hysteresis in PSCs with the TiO2/MAPbI3 interfaces.

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Theoretical investigation of the structural and electronic properties of Al-decorated TiO2/perovskite interfaces

Cited by 5 publications

References 37 publications

Stress and Defect Effects on Electron Transport Properties at SnO₂/Perovskite Interfaces: A First-Principles Insight

Stress and Defect Effects on Electron Transport Properties at SnO₂/Perovskite Interfaces: A First-Principles Insight

Boosting the Performance of Perovskite Solar Cells through Systematic Investigation of the Annealing Effect of E-Beam Evaporated TiO2

Role of Dipolar Organic Cations on Light‐triggered Charge Transfer at TiO₂/CH₃NH₃PbI₃ Interfaces

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Theoretical investigation of the structural and electronic properties of Al-decorated TiO2/perovskite interfaces

Cited by 5 publications

References 37 publications

Stress and Defect Effects on Electron Transport Properties at SnO2/Perovskite Interfaces: A First-Principles Insight

Stress and Defect Effects on Electron Transport Properties at SnO2/Perovskite Interfaces: A First-Principles Insight

Boosting the Performance of Perovskite Solar Cells through Systematic Investigation of the Annealing Effect of E-Beam Evaporated TiO2

Role of Dipolar Organic Cations on Light‐triggered Charge Transfer at TiO2/CH3NH3PbI3 Interfaces

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Product

Resources

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Stress and Defect Effects on Electron Transport Properties at SnO₂/Perovskite Interfaces: A First-Principles Insight

Stress and Defect Effects on Electron Transport Properties at SnO₂/Perovskite Interfaces: A First-Principles Insight

Role of Dipolar Organic Cations on Light‐triggered Charge Transfer at TiO₂/CH₃NH₃PbI₃ Interfaces