发表机构
University of Manchester; National Graphene Institute, University of Manchester; Northern Border University（曼彻斯特大学; 曼彻斯特大学国家石墨烯研究所; 北部边界大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文通过引入金属上U和金属-硫属V的Hubbard修正，优化PBE泛函，准确计算MoS2等TMDs的带边电子结构，提升带隙和铁电极化等性质与实验的吻合度，为高通量材料计算提供高效框架。
AI 中文摘要
准确模拟过渡金属二硫属化物（TMDs）如MoS$_2$的带边电子结构，对于理解其光学、电子和自旋电子学性质以及推动未来应用至关重要。在此，我们在标准PBE交换关联泛函中补充了金属上（$U$）和金属-硫属（$V$）Hubbard修正，这些修正能够控制带边态的轨道组成，从而提升各种性质的定量精度。对于MoS$_2$、MoSe$_2$、WS$_2$和WSe$_2$，我们通过与实验测量的导带和价带边自旋-轨道劈裂对比来优化$U$和$V$参数，并表明这些最优选择也改善了计算带隙以及菱面体双层中铁电极化势降与实验测量值的一致性。这为单层和多层TMDs的定量精确、高通量计算提供了一个高效且可扩展的框架，适用于二维材料数据库的实现以及大规模电子和自旋电子器件建模。
英文摘要
Accurate modelling of the band-edge electronic structure of transition metal dichalcogenides (TMDs), such as MoS$_2$, is essential for understanding their optical, electronic and spintronic properties and enabling future applications. Here, we supplement the standard PBE exchange-correlation functional with on-metal ($U$) and metal--chalcogen ($V$) Hubbard corrections, which can control the orbital composition of band-edge states and consequently improve the quantitative accuracy of various properties. For MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$, we optimise the $U$ and $V$ parameters by comparison with experimentally measured spin--orbit splittings at the conduction and valence band edges, and show that these optimal choices also improve agreement of the computed band gap, and ferroelectric potential drop in rhombohedral bilayers, with experimentally measured values. This provides a highly efficient, scalable framework for quantitatively accurate, high-throughput calculations of monolayer and multilayer TMDs, suitable for implementation in 2D-materials databases, as well as large-scale electronic and spintronic device modelling.
Comments11 pages, 6 figures
