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Open Access Publications from the University of California

The energy level alignment at metal-molecule interfaces using Wannier-Koopmans method

  • Author(s): Ma, J;
  • Liu, ZF;
  • Neaton, JB;
  • Wang, LW
  • et al.

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We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. Our results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

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