Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3−xClx interfaces

Nemneş, George Alexandru; Goehry, Charles; Mitran, T. L.; Nicolaev, Adela; Ion, L.; Antohe, S.; Plugaru, N.; Manolescu, Andrei

doi:10.1039/c5cp05466d

Cited by 12 publications

(18 citation statements)

References 44 publications

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“…In a subsequent study, they reported a strong interfacial modification associated with the PbI 2 -terminated interface . First-principles investigations dealing with aTiO 2 (001)/MASn x Pb 1– x I 3 , rutile-TiO 2 (110)/MAPbI 3– x Cl x , amorphous-Al 2 O 3 /MAPbI 3 , and time-domain studies at aTiO 2 (001)/MAPbI 3 (100) have also been reported by several authors. − …”

mentioning

confidence: 62%

First-Principles Study of Electron Injection and Defects at the TiO₂/CH₃NH₃PbI₃ Interface of Perovskite Solar Cells

Haruyama¹,

Sodeyama

Hamada³

et al. 2017

J. Phys. Chem. Lett.

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We investigated electron injection rates and vacancy defect properties by performing first-principles calculations on the interface of an anatase-TiO(001) and a tetragonal CHNHPbI(110) (MAPbI(110)). We found that the coupling matrix element between the lowest unoccupied molecular orbital of MAPbI and the TiO conduction band (CB) minimum is negligibly small, the indication being that electron-injection times for low-energy excited states are quite long (more than several tens of picoseconds). We also found that higher-lying CB states coupled more strongly; injection was expected to take place on a femtosecond time scale. Furthermore, we found that vacancy defects in the TiO layer produced undesired defect levels that caused hole traps and recombination centers. Whereas most of the vacancy defects in the MAPbI layer produced no additional states in the MAPbI gap, a Pb vacancy (V) at the interface created an energy level below the MAPbI CB edge and had a lower energy of formation than the V defect in bulk because of the interaction with the TiO surface.

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mentioning

confidence: 62%

First-Principles Study of Electron Injection and Defects at the TiO₂/CH₃NH₃PbI₃ Interface of Perovskite Solar Cells

Haruyama¹,

Sodeyama

Hamada³

et al. 2017

J. Phys. Chem. Lett.

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“…In fact, the surface energy differences at the termination border (μ CH 3 NH 3 = −2.55 eV, μ Pb = 0, μ Br = −1.41 eV and μ CH 3 NH 3 = −3.98 eV, and The band gap is a crucial material parameter for photovoltaic applications. Our calculations cannot predict quantitatively the magnitude of the band gap, due to the well-known deficiency of the GGA method [17,20,31,38]. However, we can make conclusions about changes in the band gap depending on the interface termination.…”

Section: A Surface Terminationmentioning

confidence: 91%

“…While there have been a number of theoretical efforts devoted to the studies of bulk CH 3 NH 3 PbX 3 materials, there are only a few theoretical reports discussing the properties of CH 3 NH 3 PbX 3 surfaces or interfaces. The latter mostly focus on the structural stability of CH 3 NH 3 PbI 3 surfaces of different orientations [27][28][29][30] or properties of the CH 3 NH 3 PbI 3 /TiO 2 interfaces [31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and stability of the CH3NH3PbBr3 (001) surface

et al. 2016

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Huang, Xin; Paudel, Tula R.; Dowben, Peter A.; Dong, Shuai; and Tsymbal, Evgeny Y., "Electronic structure and stability of the CH 3 NH 3 PbBr 3 (001) surface" (2016 The energetics and the electronic structure of methylammonium lead bromine (CH 3 NH 3 PbBr 3 ) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the CH 3 NH 3 Br-terminated (001) surface is energetically more favorable than the PbBr 2 -terminated (001) surface, under thermodynamic equilibrium conditions of bulk CH 3 NH 3 PbBr 3 . The electronic structure of each of these two different surface terminations retains some of the characteristics of the bulk, while new surface states are found near band edges which may affect the photovoltaic performance in the solar cells based on CH 3 NH 3 PbBr 3 . The calculated electron affinity of CH 3 NH 3 PbBr 3 reveals a sizable difference for the two surface terminations, indicating a possibility of tuning the band offset between the halide perovskite and adjacent electrode with proper interface engineering.

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“…While the high PCEs and potentially low production costs are important assets, a number of challenges and open questions still need to be addressed. These concern especially the solar cell stability under ambient conditions [11], a better understanding of the device operation, and the optimization of the perovskite/substrate interface [12,13]. Furthermore, the J-V characteristics typically display hysteresis when measured under forward (short-circuit to open-circuit bias) and reverse bias scans [14,15,16,17,18,19].…”

Section: Introductionmentioning

confidence: 99%

Dynamic electrical behavior of halide perovskite based solar cells

Nemneş

Beșleagă

Tomulescu

et al. 2017

Solar Energy Materials and Solar Cells

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A dynamic electrical model is introduced to investigate the hysteretic effects in the I-V characteristics of perovskite based solar cells. By making a simple ansatz for the polarization relaxation, our model is able to reproduce qualitatively and quantitatively detailed features of measured I-V characteristics. Pre-poling effects are discussed, pointing out the differences between initially over- and under-polarized samples. In particular, the presence of the current over-shoot observed in the reverse characteristics is correlated with the solar cell pre-conditioning. Furthermore, the dynamic hysteresis is analyzed with respect to changing the bias scan rate, the obtained results being consistent with experimentally reported data: the hysteresis amplitude is maximum at intermediate scan rates, while at very slow and very fast ones it becomes negligible. The effects induced by different relaxation time scales are assessed. The proposed dynamic electrical model offers a comprehensive view of the solar cell operation, being a practical tool for future calibration of tentative microscopic descriptions.Comment: 8 pages, 6 figures, Supplemental material, to appear in Solar Energy Materials & Solar Cell

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Band alignment and charge transfer in rutile-TiO₂/CH₃NH₃PbI_3−xCl_x interfaces

Cited by 12 publications

References 44 publications

First-Principles Study of Electron Injection and Defects at the TiO₂/CH₃NH₃PbI₃ Interface of Perovskite Solar Cells

First-Principles Study of Electron Injection and Defects at the TiO₂/CH₃NH₃PbI₃ Interface of Perovskite Solar Cells

Electronic structure and stability of the CH3NH3PbBr3 (001) surface

Dynamic electrical behavior of halide perovskite based solar cells

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Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3−xClx interfaces

Cited by 12 publications

References 44 publications

First-Principles Study of Electron Injection and Defects at the TiO2/CH3NH3PbI3 Interface of Perovskite Solar Cells

First-Principles Study of Electron Injection and Defects at the TiO2/CH3NH3PbI3 Interface of Perovskite Solar Cells

Electronic structure and stability of the CH3NH3PbBr3 (001) surface

Dynamic electrical behavior of halide perovskite based solar cells

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Band alignment and charge transfer in rutile-TiO₂/CH₃NH₃PbI_3−xCl_x interfaces

First-Principles Study of Electron Injection and Defects at the TiO₂/CH₃NH₃PbI₃ Interface of Perovskite Solar Cells

First-Principles Study of Electron Injection and Defects at the TiO₂/CH₃NH₃PbI₃ Interface of Perovskite Solar Cells