Lubrication induced by a vertical electric field or bias voltage is typically not applicable to twodimensional(2D)van der Waals(vdW)crystals.By performing extensive first-principles calculations,we reveal that the int...Lubrication induced by a vertical electric field or bias voltage is typically not applicable to twodimensional(2D)van der Waals(vdW)crystals.By performing extensive first-principles calculations,we reveal that the interlayer friction and shear resistance of Janus transition metal dichalcogenide(TMD)MoXY(X/Y=S,Se,or Te,and X≠Y)bilayers under a constant normal force mode can be reduced by applying vertical electric fields.The maximum interlayer sliding energy barriers between AA and AB stacking of bilayers MoSTe,MoSeTe,and MoSSe decrease as the positive electric field increases because of the more significant counteracting effect from the electric field energy and the more significant enhancement in interlayer charge transfer in AA stacking.Meanwhile,the presence of negative electric fields decreases the interlayer friction of bilayer MoSTe,because the electronegativity difference between Te and S atoms reduces the interfacial atom charge differences between AA and AB stacking.These results reveal an electro-lubrication mechanism for the heterogeneous interfaces of 2D Janus TMDs.展开更多
基金This work was supported by the National Natural Science Foundation of China(Nos.11972186,11890674,and 51921003)the Fundamental Research Funds for the Central Universities(No.NE2019001)of Chinathe Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.
文摘Lubrication induced by a vertical electric field or bias voltage is typically not applicable to twodimensional(2D)van der Waals(vdW)crystals.By performing extensive first-principles calculations,we reveal that the interlayer friction and shear resistance of Janus transition metal dichalcogenide(TMD)MoXY(X/Y=S,Se,or Te,and X≠Y)bilayers under a constant normal force mode can be reduced by applying vertical electric fields.The maximum interlayer sliding energy barriers between AA and AB stacking of bilayers MoSTe,MoSeTe,and MoSSe decrease as the positive electric field increases because of the more significant counteracting effect from the electric field energy and the more significant enhancement in interlayer charge transfer in AA stacking.Meanwhile,the presence of negative electric fields decreases the interlayer friction of bilayer MoSTe,because the electronegativity difference between Te and S atoms reduces the interfacial atom charge differences between AA and AB stacking.These results reveal an electro-lubrication mechanism for the heterogeneous interfaces of 2D Janus TMDs.
