Unraveling Mn intercalation and diffusion in NbSe bilayers through DFTB simulations
This study utilizes DFTB simulations to reveal that manganese atoms preferentially intercalate into and embed within NbSe bilayers with a 0.68 eV diffusion barrier, exhibiting concentration-dependent inward migration that precedes clustering, thereby offering key insights into the stability and diffusion mechanisms of transition metal intercalation in 2D materials.