Refined Density Functional Theory Recipe and Renormalization of Band-Edge Parameters for Electrons in Monolayer MoS 2 Informed by the Measured Spin–Orbit Splitting
The aim was to refine the density functional theory to accurately model band-edge parameters in monolayer MoS2.
Utilized density functional theory
Incorporated Hubbard interactions
Analyzed spin–orbit splitting effects
Achieved close agreement with experimental measurements
Improved accuracy of band-edge state compositions
Abstract
) Hubbard interactions for fine-tuning the orbital composition of the relevant band-edge states, which enables us to achieve a close agreement with the experiment.