Thermionic current densities from first principles | SUNCAT - Center for Interface Science and Catalysis

Authors

Johannes Voss,

Aleksandra Vojvodic,

Sharon H. Chou,

Roger T. Howe,

Igor Bargatin,

Frank Abild-Pedersen

Year of publication

2013

Journal

The Journal of Chemical Physics

Issue

Volume

138

Starting page

204701

DOI

10.1063/1.4805002

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 ...

Keywords

Density functional theory; Stepped surfaces; Coupling reactions; Bond breaking reactions; BEP relations; Scaling relations

Research Areas

Theoretical method development,

Thermionic emitters,

Beyond DFT,

Electronic structure theory

Funding sources

SUNCAT,

SUNCAT People