Two-dimensional materials (2DMs)-based devices exhibit aerospace potential due to their superior properties. However, the operational reliability of 2DMs-based devices in space environments is significantly influenced by charged-particle radiation, necessitating rigorous ground-based radiation tolerance assessments. Current research on radiation effects in 2DMs is primarily experimental, yet such methodologies are inherently time-consuming, resource-intensive, and limited in throughput. To address these challenges, computational modeling and simulation techniques are increasingly being integrated with experimental characterization to accelerate materials design and unravel underlying physical mechanisms. This review systematically evaluates the state-of-the-art multiscale computational frameworks for 2DMs research, focusing on recent advancements, technical challenges, and emerging opportunities. A novel integrative approach is proposed, combining density functional theory, molecular dynamics, Monte Carlo, finite element analysis, and machine learning techniques. Particular emphasis is placed on addressing challenges in multiscale modeling, including accurate representation of complex phenomena across spatial and temporal scales under extreme environmental conditions. Conversely, opportunities for enhancing predictive capabilities are highlighted, with implications for expediting materials discovery in electronics, photonics, energy storage, catalysis, and nanomechanical systems. This comprehensive survey provides a strategic roadmap for future research directions in multiscale computational modeling of 2DMs, emphasizing interdisciplinary methodologies that bridge atomistic simulations with macroscale engineering applications. The insights presented herein aim to advance the development of radiation-hardened 2DMs-based devices for next-generation aerospace systems.

Van der Waals heterojunctions (vdWHs) have garnered significant attention for their promising applications in optoelectronics, attributed to their exceptional physical attributes. In this study, we present a straightforward approach to fabricating high-performance vdWHs photodetectors. Specifically, we prepared WSO_x/WS₂ vdWH photodetectors through the ozone oxidation of a WS₂ thin films at 100 °C. To characterize the morphology and optical properties of both the WS₂ and WSO_x/WS₂ thin films, we utilized atomic force microscopy (AFM) and Raman spectroscopy. Additionally, X-ray photoelectron spectroscopy (XPS) was employed to delve into the structural evolution by scrutinizing the bonding states of W, O, and S in the WS₂ before and after the ozone oxidation process. The resultant WSO_x/WS₂ vdWH photodetectors exhibited impressive photoelectric performance at wavelengths of 475 nm and 532 nm. It demonstrated a high responsivity of 230.7 A/W, a remarkable specific detectivity of 1.794 × 10¹¹ Jones, and a swift response speed of 60 ms at 475 nm. Furthermore, first-principles calculations based on density functional theory (DFT) were conducted to validate the oxidation kinetics of monolayer WS₂, the type II energy band alignment, and the interlayer charge transfer within the WSO_x/WS₂ vdWH. This research contributes novel insights into the synthesis of two-dimensional transition metal oxides (TMOs)-transition metal dichalcogenides (TMDCs) heterostructures for photodetector applications.