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Journal ArticleDOI

Effects of the incorporation amount of CdS and Cd(SCN 2 H 4 ) 2 Cl 2 on the performance of perovskite solar cells

TL;DR: In this article, a complex of CdS and Cd(SCN 2 H 4 ) 2 Cl 2 was incorporated into the CH 3 NH 3 PbI 3 active layer.
Abstract: An excellent organolead halide perovskite film is important for the good performance of perovskite solar cells (PSCs). However, defects in perovskite crystals can affect the photovoltaic properties and stability of solar cells. To solve this problem, this study incorporated a complex of CdS and Cd(SCN 2 H 4 ) 2 Cl 2 into the CH 3 NH 3 PbI 3 active layer. The effects of different doping concentrations of CdS and Cd(SCN 2 H 4 ) 2 Cl 2 on the performance and stability of PSCs were analyzed. Results showed that doping appropriate incorporation concentrations of CdS and Cd(SCN 2 H 4 ) 2 Cl 2 in CH 3 NH 3 PbI 3 can improve the performance of the prepared solar cells. In specific, CdS and Cd(SCN 2 H 4 ) 2 Cl 2 can effectively passivate the defects in perovskite crystals, thereby suppressing the charge recombination in PSCs and promoting the charge extraction at the TiO 2 /perovskite interface. Due to the reduction of perovskite crystal defects and the enhancement of compactness of the CdS:Cd(SCN 2 H 4 ) 2 Cl 2 :CH 3 NH 3 PbI 3 composite film, the stability of PSCs is significantly improved.
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Journal ArticleDOI
TL;DR: Inorganic salt PbSO4(PbO)4 quantum dots (QDs) are incorporated into spiro-OMeTAD as the hole transport layer (HTL) for the first time and significantly improves the moisture stability for 50 days at room temperature without encapsulation.
Abstract: 2,2',7,7'-Tetrakis(N,N-di-p-methoxyphenyl-amine)-9,9'-spirobifluorene (spiro-OMeTAD), the most widely used hole transport material in high-efficiency perovskite solar cells (PSCs), still has serious defects, such as moisture absorption and poor long-term conductivity, which seriously restrict further improvement of the power conversion efficiency (PCE) and stability of the cell. Herein, to overcome these problems, inorganic salt PbSO4(PbO)4 quantum dots (QDs) are incorporated into spiro-OMeTAD as the hole transport layer (HTL) for the first time. The incorporated PbSO4(PbO)4 QDs significantly hinder the agglomeration of lithium bis(trifluoromethanesulfonyl)-imide and improve the long-term conductivity through the oxidative interaction between PbSO4(PbO)4 QDs and spiro-OMeTAD and hydrophobicity of the HTL. Furthermore, the spiro-OMeTAD:PbSO4(PbO)4 composite film can effectively passivate perovskite defects at the perovskite/HTL interface, resulting in suppressed interfacial recombination. As a result, the PSC based on the spiro-OMeTAD:PbSO4(PbO)4 HTL shows an improved PCE of 22.66%, which is much higher than that (18.89%) of the control device. PbSO4(PbO)4 also significantly improves the moisture stability for 50 days at room temperature (at RH ∼ 40-50%) without encapsulation. This work indicates that inorganic PbSO4(PbO)4 QDs are crucial materials that can be employed as an additive in spiro-OMeTAD to enhance the efficiency and stability of PSCs.

13 citations

Journal ArticleDOI
TL;DR: In this article, the progress of 2D Ruddlesden-Popper (RP) perovskite films with the focus on the crystallographic orientation mechanism and orientation controlling methods is reviewed.
Abstract: Metal halide perovskite solar cells have attracted considerable attention because of their high-power conversion efficiency and cost-effective solution-processable fabrication; however, they exhibit poor structural stability. Two-dimensional (2D) Ruddlesden—Popper (RP) perovskites could address the aforementioned issue and present excellent stability because of their hydrophobic organic spacer cations. However, the crystallographic orientation of 2D crystals should be perpendicular to the bottom substrates for charges to transport fast and be collected in solar cells. Moreover, controlling the crystallographic orientation of the 2D RP perovskites prepared by the solution process is difficult. Herein, we reviewed the progress of recent research regarding 2D RP perovskite films with the focus on the crystallographic orientation mechanism and orientation controlling methods. Furthermore, the current issues and prospects of 2D RP perovskites in the photovoltaic field were discussed to elucidate their development and application in the future.

11 citations

References
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Journal ArticleDOI
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Abstract: We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion in the iterative subspace) to the iterative diagonalization of large matrices will be discussed. Our approach is stable, reliable, and minimizes the number of order ${\mathit{N}}_{\mathrm{atoms}}^{3}$ operations. In the second part, we will discuss an efficient mixing scheme also based on Pulay's scheme. A special ``metric'' and a special ``preconditioning'' optimized for a plane-wave basis set will be introduced. Scaling of the method will be discussed in detail for non-self-consistent and self-consistent calculations. It will be shown that the number of iterations required to obtain a specific precision is almost independent of the system size. Altogether an order ${\mathit{N}}_{\mathrm{atoms}}^{2}$ scaling is found for systems containing up to 1000 electrons. If we take into account that the number of k points can be decreased linearly with the system size, the overall scaling can approach ${\mathit{N}}_{\mathrm{atoms}}$. We have implemented these algorithms within a powerful package called VASP (Vienna ab initio simulation package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semiconducting surfaces, phonons in simple metals, transition metals, and semiconductors) and turned out to be very reliable. \textcopyright{} 1996 The American Physical Society.

81,985 citations

Journal ArticleDOI
Peter E. Blöchl1
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Abstract: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function. The augmentation procedure is generalized in that partial-wave expansions are not determined by the value and the derivative of the envelope function at some muffin-tin radius, but rather by the overlap with localized projector functions. The pseudopotential approach based on generalized separable pseudopotentials can be regained by a simple approximation.

61,450 citations

Journal ArticleDOI
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Abstract: A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.

51,059 citations

Journal ArticleDOI
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Abstract: A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly parameterized by including damped atom-pairwise dispersion corrections of the form C(6) x R(-6). A general computational scheme for the parameters used in this correction has been established and parameters for elements up to xenon and a scaling factor for the dispersion part for several common density functionals (BLYP, PBE, TPSS, B3LYP) are reported. The new functional is tested in comparison with other GGAs and the B3LYP hybrid functional on standard thermochemical benchmark sets, for 40 noncovalently bound complexes, including large stacked aromatic molecules and group II element clusters, and for the computation of molecular geometries. Further cross-validation tests were performed for organometallic reactions and other difficult problems for standard functionals. In summary, it is found that B97-D belongs to one of the most accurate general purpose GGAs, reaching, for example for the G97/2 set of heat of formations, a mean absolute deviation of only 3.8 kcal mol(-1). The performance for noncovalently bound systems including many pure van der Waals complexes is exceptionally good, reaching on the average CCSD(T) accuracy. The basic strategy in the development to restrict the density functional description to shorter electron correlation lengths scales and to describe situations with medium to large interatomic distances by damped C(6) x R(-6) terms seems to be very successful, as demonstrated for some notoriously difficult reactions. As an example, for the isomerization of larger branched to linear alkanes, B97-D is the only DF available that yields the right sign for the energy difference. From a practical point of view, the new functional seems to be quite robust and it is thus suggested as an efficient and accurate quantum chemical method for large systems where dispersion forces are of general importance.

23,058 citations

Journal ArticleDOI
TL;DR: Two organolead halide perovskite nanocrystals were found to efficiently sensitize TiO(2) for visible-light conversion in photoelectrochemical cells, which exhibit strong band-gap absorptions as semiconductors.
Abstract: Two organolead halide perovskite nanocrystals, CH3NH3PbBr3 and CH3NH3PbI3, were found to efficiently sensitize TiO2 for visible-light conversion in photoelectrochemical cells. When self-assembled on mesoporous TiO2 films, the nanocrystalline perovskites exhibit strong band-gap absorptions as semiconductors. The CH3NH3PbI3-based photocell with spectral sensitivity of up to 800 nm yielded a solar energy conversion efficiency of 3.8%. The CH3NH3PbBr3-based cell showed a high photovoltage of 0.96 V with an external quantum conversion efficiency of 65%.

16,634 citations

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