Quasi-two-dimensional (quasi-2D) Ruddlesden–Popper (RP) perovskites such as BA₂Cs_n–1Pb_nBr_3n+1 (BA = butylammonium, n > 1) are promising emitters, but their electroluminescence performance is limited by a severe non-radiative recombination during the energy transfer process. Here, we make use of methanesulfonate (MeS) that can interact with the spacer BA cations via strong hydrogen bonding interaction to reconstruct the quasi-2D perovskite structure, which increases the energy acceptor-to-donor ratio and enhances the energy transfer in perovskite films, thus improving the light emission efficiency. MeS additives also lower the defect density in RP perovskites, which is due to the elimination of uncoordinated Pb²⁺ by the electron-rich Lewis base MeS and the weakened adsorbate blocking effect. As a result, green light-emitting diodes fabricated using these quasi-2D RP perovskite films reach current efficiency of 63 cd A⁻¹ and 20.5% external quantum efficiency, which are the best reported performance for devices based on quasi-2D perovskites so far.

Two-dimensional (2D) materials have shown extraordinary performances as photocatalysts compared to their bulk counterparts. Simulations have made a great contribution to the deep understanding and design of novel 2D photocatalysts. Ab initio simulations based on density functional theory (DFT) not only show efficiency and reliability in new structure searching, but also can provide a reliable, efficient, and economic way for screening the photocatalytic property space. In this review, we summarize the recent developments in the field of water splitting using 2D materials from a theoretical perspective. We address that DFT-based simulations can fast screen the potential spaces of photocatalytic properties with the accuracy comparable to experiments, by investigating the effects of various physical/chemical perturbations. This, at last, will lead to the enhanced photocatalytic activities of 2D materials, and promote the development of photocatalysis.

The potential application of the single-layer MoS₂ as a photocatalyst was revealed based on first-principles calculations. It is found that the pristine single-layer MoS₂ is a good candidate for hydrogen production, and its catalysing ability can be tuned by the applied mechanical strain. Furthermore, the p-type doping could make the single layer a good photocatalyst for the overall water splitting.