A new workflow uses GW-derived ionization potentials and electron affinities, quasiparticle renormalization for polarization, the integer charge transfer model for pinning, and electrostatic potential shifts to predict adsorbate energy alignment on oxide/metal substrates.
The changes in the electric potential produced by this dipole lead to a shift of the vacuum level, ∆ϕ[13, 62, 63]
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An ab initio approach to energy alignment and charge-state prediction of adsorbates on ultrathin insulators
A new workflow uses GW-derived ionization potentials and electron affinities, quasiparticle renormalization for polarization, the integer charge transfer model for pinning, and electrostatic potential shifts to predict adsorbate energy alignment on oxide/metal substrates.