超越Janus原子排序：高通量第一性原理搜索隐藏的MoSO单层结构
Beyond Janus Atomic Ordering: High-Throughput First-Principles Search for Hidden MoSO Monolayer Structures
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中文总结 AI 辅助
研究通过高通量第一性原理计算，结合多种理论方法，从众多候选结构中筛选出新型非Janus二维MoSO单层，其具有低结合能、高稳定性、独特电学特性及良好析氢活性，为二维材料研究提供了新策略。
中文摘要 AI 辅助
尽管二维MoSO系统越来越受关注，但现有研究仅聚焦于传统Janus结构。本文通过高通量第一性原理计算探索新型稳定二维MoSO单层。结合随机抽样策略、图论和群论，从1325个候选结构中筛选出三种新型非Janus二维MoSO单层。非Janus结构结合能更低，稳定性好，热阻高，Hybrid 1T'-MoSO有金属特性，应变和曲率可致相变，且具有良好析氢活性，为发现稳定功能二维材料提供了可靠策略。
英文摘要
Despite the growing interest in two-dimensional (2D) MoSO systems, existing studies have exclusively focused on conventional Janus structures. In this work, we perform high-throughput first-principles calculations to explore novel stable 2D MoSO monolayers. Combined with random sampling strategy, graph theory and group theory, we successfully screen out three novel non-Janus 2D MoSO monolayers from 1325 candidate structures, namely Reversed 2H-MoSO, Hybrid 2H-MoSO, and Hybrid 1T'-MoSO. Compared with Janus MoSO monolayers, the non-Janus MoSO counterparts possess lower binding energies, varying from -4.38 to -4.51 eV/atom. A systematic combination of dynamic, thermodynamic, and mechanical stability analyses corroborates their excellent structural robustness. Ab initio molecular dynamics (AIMD) simulations confirm their superior thermal resistance, with the structures remaining stable at temperatures beyond 2000 K. Interestingly, unlike the semiconducting Janus MoSO, the Hybrid 1T'-MoSO monolayer exhibits distinct metallic characteristics. Furthermore, we found that strain and curvature can enable controlled phase transitions of MoSO among semiconducting, semimetallic, and metallic phases. More importantly, the Hybrid 1T'-MoSO exhibits favorable HER activity with a Gibbs free energy of -0.002 eV, rendering it a promising candidate for hydrogen evolution catalysis. This work not only expands the family of 2D MoSO materials but also provides a reliable strategy for discovering stable functional 2D materials via high-throughput computation.
