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This paper extends Density Functional Theory (DFT) for 2D transition-metal dichalcogenides (TMDs) by incorporating on-metal ($U$) and metal--chalcogen ($V$) Hubbard corrections to the PBE functional. By optimizing these parameters against experimental spin-orbit splittings, the authors achieve improved quantitative accuracy for band gaps and ferroelectric properties in MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$. This optimized DFT approach offers an efficient and scalable method for high-throughput calculations of TMD electronic and spintronic properties.
Extended Hubbard parameters ($U$ and $V$) precisely tune DFT band-edge electronic structure for 2D TMDs, unlocking quantitative accuracy for optical and spintronic properties.
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.