title: Thermionic current densities from first principles.
abstract: We present a density functional theory-based method for calculating thermionic emission currents from a cathode into vacuum using a non-equilibrium Green's function approach. It does not require semi-classical approximations or crude simplifications of the electronic structure used in previous methods and thus provides quantitative predictions of thermionic emission for adsorbate-coated surfaces. The obtained results match well with experimental measurements of temperature-dependent current densities. Our approach can thus enable computational design of composite electrode materials.
authors.affiliation: Department of Chemical Engineering, Stanford University, Stanford, California 94305, USA. vossj@stanford.edu
authors.forename: Johannes
authors.initials: J
authors.lastname: Voss
authors.forename: Aleksandra
authors.initials: A
authors.lastname: Vojvodic
authors.forename: Sharon H
authors.initials: SH
authors.lastname: Chou
authors.forename: Roger T
authors.initials: RT
authors.lastname: Howe
authors.forename: Igor
authors.initials: I
authors.lastname: Bargatin
authors.forename: Frank
authors.initials: F
authors.lastname: Abild-Pedersen