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In this work MoS thin film was studied as a potential two-dimensional (2D) hole-transporting material for fabrication of low-cost, durable and efficient perovskite solar cells. The thickness of MoS was studied as a potential factor in reaching high power conversion efficiency in perovskite solar cells. The thickness of the perovskite layer and the different metal back contacts gave distinct photovoltaic properties to the designed cells. The results show that a single sheet of MoS could considerably improve the power conversion efficacy of the device from 10.41% for a hole transport material (HTM)-free device to 20.43% for a device prepared with a 0.67 nm thick MoS layer as a HTM. On the back, Ag and Al collected the carriers more efficiently than Au due to the value of their metal contact work function with the TiO conduction band. The present work proposes a new architecture for the fabrication of low-cost, durable and efficient perovskite solar cells made from a low-cost and robust inorganic HTM and electron transport material.

Absorption spectra of cyanine ⊕ •Br ⊖ salts show a remarkable solvent dependence in non/polar solvents, exhibiting narrow, sharp band shapes in dichloromethane but broad features in toluene; this change was attributed to ion pair association, stabilizing an asymmetric dipolar structure, similar to the situation in the crystal (Bouit, P.-A., et al. J. Am. Chem. Soc. 2010, 132, 4328). Our density functional theory (DFT)-based quantum mechanics/molecular mechanics (QM/MM) calculations of the crystals evidence the crucial role of specific asymmetric anion positioning on the lowering of the symmetry. Molecular dynamics (MD) simulations prove the ion pair association in nonpolar solvents. Time-dependent DFT vibronic calculations in toluene show that ion pairing indeed stabilizes an asymmetric dipolar structure in the electronic ground state. This largely broadens the absorption spectrum in very reasonable agreement with experiment, while the principal pattern of vibrational modes is retained. The current findings allow us to establish a unified picture of the symmetry breaking of polymethine dyes in fluid solution.

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ZnO nanorods have been successfully used as an efficient, economic, and reusable catalyst for the synthesis of imidazo[1,2-a]azine under ultrasonic irradiation. This procedure offers advantages in terms of higher yields, short reaction times and mild reaction conditions.

In this paper, a coupled optical-electrical modeling method is applied to simulate perovskite solar cells (PSCs) to find ways to improve light absorption by the active layer and ensure that the generated carriers are collected effectively. Initially, a planar structure of the PSC is investigated and its optical losses are determined. To reduce the losses and enhance collection efficiency, a convex light-trapping configuration of PSC is used and the impacts of these nanostructures on all parts of the cell are investigated. In this convex nanostructured PSC, the power conversion efficiency (PCE) is found to be increased when the thickness of the absorbing layer remained unchanged. Then, a plasmonic reflector is applied to trap light inside the perovskite. In this structure, by scattering light through the surface plasmon resonance (SPR) effect of the Au back-contact, the electromagnetic field is found to concentrate in the active layer. This results in increased perovskite absorption and, consequently, a high current density of the cell. In the final structure, which is the integration of these two structures, optical losses are found to be greatly diminished and the short-circuit current density (Jsc) is increased from 18.63 mA/cm2 for the planar structure to 23.5 mA/cm2 for the proposed structure. Due to the increased Jsc and open-circuit voltage (Voc) caused by the improved carrier collection, the PCE increases from 14.62 to 19.54%.