First-principles investigation of copper diffusion barrier performance in defective 2D layered materials

This paper investigates the diffusion barrier performance of 2D layered materials with pre-existing vacancy defects using first-principles density functional theory. Vacancy defects in 2D materials may give rise to a large amount of Cu accumulation, and consequently, the defect becomes a diffusion path for Cu. Five 2D layered structures are investigated as diffusion barriers for Cu, i.e. graphene with C vacancy, hBN with B/N vacancy, and MoS₂with Mo/2S vacancy. The calculated energy barriers using climbing image-nudged elastic band show that MoS₂-V_2Shas the highest diffusion energy barrier among other 2D layers, followed by hBN-V_Nand graphene. The obtained energy barrier of Cu on defected layer is found to be proportional to the length of the diffusion path. Moreover, the diffusion of Cu through vacancy defects is found to modulate the electronic structures and magnetic properties of the 2D layer. The charge density difference shows that there exists a considerable charge transfer between Cu and barrier layer as quantified by Bader charge. Given the current need for an ultra-thin diffusion barrier layer, the obtained results contribute to the field of application of 2D materials as Cu diffusion barrier in the presence of mono-vacancy defects.