Lawrence Berkeley National Laboratory
The energy level alignment at metal-molecule interfaces using Wannier-Koopmans method
- Author(s): Ma, J
- Liu, ZF
- Neaton, JB
- Wang, LW
- et al.
Published Web Locationhttps://doi.org/10.1063/1.4955128
© 2016 Author(s). 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.