We presented a density functional theory study on doping effects of transition metals(Cr and Ti)on the Cu/graphene interface adhesion.Various undoped Cu/graphene interface structures were constructed using both the sa...We presented a density functional theory study on doping effects of transition metals(Cr and Ti)on the Cu/graphene interface adhesion.Various undoped Cu/graphene interface structures were constructed using both the sandwich and the surface models.Energetics calculations showed that the interface binding strength only weakly depends on interface coordination.Both interface models predicted the top-fcc coordination type as the most energy-favored,with a low binding energy value.Segregated Cr prefers to substituting for Cu, while Ti occupies a hollow site at the interface.Although the segregation tendencies are both very weak,once present on the interface,both dopants can greatly increase the interface binding energy and improve the adhesion.展开更多
基金Project(2018YFE0306100) supported by the National MCF Energy R&D Program of China
文摘We presented a density functional theory study on doping effects of transition metals(Cr and Ti)on the Cu/graphene interface adhesion.Various undoped Cu/graphene interface structures were constructed using both the sandwich and the surface models.Energetics calculations showed that the interface binding strength only weakly depends on interface coordination.Both interface models predicted the top-fcc coordination type as the most energy-favored,with a low binding energy value.Segregated Cr prefers to substituting for Cu, while Ti occupies a hollow site at the interface.Although the segregation tendencies are both very weak,once present on the interface,both dopants can greatly increase the interface binding energy and improve the adhesion.
