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date: 20 November 2019

Abstract and Keywords

This article focuses on correlated electron transport in molecular junctions. More specifically, it considers how electronic correlation effects can be included in transport calculations using many-body perturbation theory within the Keldysh non-equilibrium Green’s function formalism. The article uses the GW self-energy method (G denotes the Green’s function and W is the screened interaction) which has been successfully applied to describe quasi-particle excitations in periodic solids. It begins by formulating the quantum-transport problem and introducing the non-equilibrium Green’s function formalism. It then derives an expression for the current within the NEGF formalism that holds for interactions in the central region. It also combines the GW scheme with a Wannier function basis set to study electron transport through two prototypical junctions: a benzene molecule coupled to featureless leads and a hydrogen molecule between two semi-infinite platinum chains. The results are analyzed using a generic two-level model of a molecular junction.

Keywords: correlated electron transport, molecular junctions, electronic correlation effects, many-body perturbation theory, non-equilibrium Green’s function, GW self-energy method, quasi-particle excitations, Wannier function, benzene molecule, hydrogen molecule

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