Solar cells are expected to become one of the dominant electricity generation technologies in the coming decades. Developing high-performance absorbers made from thin materials is a promising pathway to improve efficiency and reduce cost, accelerating the widespread adoption of these photovoltaic cells. In the present work, we have systematically investigated the 2D MoSi₂N₄/Arsenene van der Waals (vdW) heterostructure, which exhibits a type-II band alignment with an indirect band gap semiconductor (1.58 eV), that can effectively separate the photogenerated electron–hole (e⁻–h⁺) pairs. Compared to the isolated MoSi₂N₄ and Arsenene monolayers, the optical absorption strength can be significantly enhanced in MoSi₂N₄/Arsenene vdW heterostructure (in the order of ∼10⁵ cm⁻¹ in the visible region). The calculated optical absorption gaps are 2.12 eV (Arsenene) and 1.76 eV (MoSi₂N₄), with excitonic binding energies of 0.05 eV for arsenene and 0.48 eV for MoSi₂N₄, indicating that both materials can effectively form excitons and separate charges. Moreover, we found a high spectroscopic limited maximum efficiency of 27.27% for the MoSi₂N₄/Arsenene vdW heterostructure, which is relatively higher compared to previously reported 2D heterostructures. Ab-initio molecular dynamics (AIMD) simulations at 300 K, 600 K, and 900 K were conducted to evaluate the thermal stability of the MoSi₂N₄/Arsenene heterostructure. Simulations in the presence of water and NO₂ at 300 K were also performed to assess its resilience to humidity and pollutants. The results suggest strong stability under harsh environmental conditions. Our findings demonstrate that the 2D MoSi₂N₄/Arsenene vdW heterostructure is an excellent candidate for both photovoltaic device applications and optoelectronic nanodevices.

Lithium–sulfur (Li–S) batteries, renowned for their potential high energy density, have attracted attention due to their use of earth-abundant elements. However, a significant challenge lies in developing suitable materials for both lithium-based anodes, which are less prone to lithium dendrite formation, and sulfur-based cathodes. This obstacle has hindered their widespread commercial viability. In this study, we present a novel sulfur host material in the form of a two-dimensional semiconductor boron nitride framework, specifically the 2D orthorhombic diboron dinitride (o-B2N₂). The inherent conductivity of o-B2N₂ mitigates the insulating nature often observed in sulfur-based electrodes. Notably, the o-B2N₂ surface demonstrates a high binding affinity for long-chain Li-polysulfides, leading to a significant reduction in their dissolution into the DME/DOL electrolytes. Furthermore, the preferential deposition of Li2S on the o-B2N₂ surface expedites the kinetics of the lithium polysulfide redox reactions. Additionally, our investigations have revealed a catalytic mechanism on the o-B2N₂ surface, significantly reducing the free energy barriers for various sulfur reduction reactions. Consequently, the integration of o-B2N₂ as a host cathode material for Li–S batteries holds great promise in suppressing the shuttle effect of lithium polysulfides and ultimately enhancing the overall battery performance. This represents a practical advancement for the application of Li–S batteries.