Unraveling the Role of 2D Ti3C2Tx MXene Nanosheets in Cu-Based Double Perovskite Active Layer for Enhanced Photovoltaic Performance.

Although the atmospheric stability of lead-free inorganic double perovskite (DP) solar cells (PSCs) looks promising, their further development is hampered by inadequate film quality and non-radiative carrier recombination at the interfaces. Herein, the incorporation of a newly developed intriguing class of 2D material Ti3C2Tx MXene nanosheets with the photo-absorbing Cu2AgBiI6 (CABI) active layer of a fully inorganic solar cell is reported. The highly conductive Ti3C2Tx nanosheets work as a multi-functional additive by tuning the band gap, reducing the non-radiative carrier recombination, and inhibiting carrier accumulation. In addition, the presence of Ti3C2Tx MXene increases the surface free energy of the perovskite film, which elevates the energy barrier for nucleation and realizes a highly crystalline CABI perovskite film. Primarily, the MXene modification accelerates the charge extraction and transport at the interfaces of the active layer, utilizing energy level alignment with the charge transport layers. Consequently, the photo-conversion efficiency (PCE) of the device with MXene is substantially enhanced to 1.50%. Moreover, the 2D Ti3C2Tx nanosheets increased the long-term stability of the devices by retaining 70% of the initial PCE after 1680 h. With regard to relieving the severe carrier recombination at the interfaces, this work sets a new paradigm toward imminent solar energy conversion.

Thioether-based novel transition metal complexes: Synthesis, DNA interaction, in vitro biological assay, DFT calculations, and molecular docking studies.

A novel Schiff base ligand 2-(((2-(benzylthio)phenyl)imino)methyl)-4-chlorophenol and its cobalt, nickel, copper, and zinc metal complexes were prepared. Using B3LYP/6-31++G(d,p) method with LanL2DZ as basis set, the molecular structure of metal complexes has been optimized, and their parameters have been explored. The distorted octahedral geometries have been observed in cobalt, nickel, and copper complexes. In contrast, zinc complex exhibited distorted tetrahedral geometry indicating the coordination of metal ions with ligands through ONS binding sites, which are confirmed by various spectroscopic techniques, magnetic measurements, molar conductivity, elemental analysis, and DFT studies. The intercalative binding mode between CT-DNA and synthesized metal complexes has been determined by absorption and fluorescence spectroscopy. The binding constant values of metal complexes found to be varied from 5.28 × 103 M-1 to 9.18 × 104 M-1. Furthermore, several methods have been used to scrutinize the bioactivities, such as in vitro anti-diabetic, anti-inflammatory, and antioxidant. From the obtained results, it can be concluded that zinc metal complex exhibited excellent anti-inflammatory and anti-diabetic activity compared to others. However, the copper complex has good antioxidant property. Besides deducing the prospective binding energies of inhibitors, molecular docking simulations have also been conducted utilizing the enzyme structures of B-DNA, 6-COX, α-amylase, and α-glucosidase.