二维金属与CrCl₃ 接触的界面性质

To modulate the potential barrier at the interface between metal and CrCl₃, a method for forming van der Waals contact with CrCl₃ using two-dimensional metal MX₂(M = V, Nb;X = S, Se, Te)as electrode was proposed. The electrical properties of CrCl₃/MX₂ contact interface were studied using density functional theory. The results show that CrCl₃/VS₂, CrCl₃/VSe₂ and CrCl₃/NbTe₂ form n-type Schottky contacts, the n-type Schottky barrier values are 0. 49, 0. 15 and 0. 14 eV, respectively. CrCl₃/NbS₂ and CrCl₃/NbSe₂ form p-type Schottky contacts, the p-type Schottky barrier values are 0. 49 and 0. 65 eV, respectively. CrCl₃/VTe₂ forms ohmic contacts. The negligible metal induced gap states and small interface dipoles at CrCl₃/MX₂ interface indicate a weak Fermi level pinning effect in CrCl₃/MX₂, which makes the Schottky barrier height adjustable in a large range. Therefore, by selecting two-dimensional metal electrodes with different work functions, the control of contact type and Schottky barrier height can be achieved in CrCl₃/MX₂ contacts. The results is helpful to understand the barrier regulation of CrCl₃/MX₂ contact by different two-dimensional metal electrodes.