Van der Waals heterostructures made up of different two-dimensional(2D)materials have garnered consider-able attention as anodes for lithium-ion batteries(LIBs),and doping can significantly influence their electronic ...Van der Waals heterostructures made up of different two-dimensional(2D)materials have garnered consider-able attention as anodes for lithium-ion batteries(LIBs),and doping can significantly influence their electronic structures and lithium diffusion barriers.In this work,the effects of heteroatom(X=N,O,P,and S)doping in the graphene of the graphene/silicene(G/Si)heterostructure are comprehensively examined by using first-principles calculations.The stacking stability and mechanical stiffness of G/Si and doped G/Si(XG/Si)exhibit that N-doping can improve the structural stability of G/Si,thereby ensuring good cycling performance.The densities of states reveal that the dopants(N,O,and S)can greatly increase the electronic conductivity of G/Si.Importantly,the adsorption and diffusion behaviors of Li are primarily affected by the dopant and the doping site,resulting in ultrafast Li diffusivity.Therefore,N-doped G/Si at doping site 1(S1)shows a good and balanced property,which exhibits high potential to enhance the electrical performance of G/Si materials and offers a reference for selecting dopants in other 2D anode materials for LIBs.展开更多
基金supported by the Natural Science Foundation of Jilin Province(YDZJ202301ZYTS296)Research Program on Science and Technology from the Education Department of Jilin Province(JJKH20230493KJ).
文摘Van der Waals heterostructures made up of different two-dimensional(2D)materials have garnered consider-able attention as anodes for lithium-ion batteries(LIBs),and doping can significantly influence their electronic structures and lithium diffusion barriers.In this work,the effects of heteroatom(X=N,O,P,and S)doping in the graphene of the graphene/silicene(G/Si)heterostructure are comprehensively examined by using first-principles calculations.The stacking stability and mechanical stiffness of G/Si and doped G/Si(XG/Si)exhibit that N-doping can improve the structural stability of G/Si,thereby ensuring good cycling performance.The densities of states reveal that the dopants(N,O,and S)can greatly increase the electronic conductivity of G/Si.Importantly,the adsorption and diffusion behaviors of Li are primarily affected by the dopant and the doping site,resulting in ultrafast Li diffusivity.Therefore,N-doped G/Si at doping site 1(S1)shows a good and balanced property,which exhibits high potential to enhance the electrical performance of G/Si materials and offers a reference for selecting dopants in other 2D anode materials for LIBs.
