A DFT-based Molecular Transport Implementation in ADF/BAND

Abstract

We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results for several example systems. As a proof of concept, we first discuss transport calculations on 1D chains of Li and Al atoms. We then present a detailed study of BDT and archetypal molecular wires from the OPE-family, sandwiched between 3D Au contacts, comparing well with results from the literature. Our implementation further allows us to make a comparison of 3D contacts with and without periodic boundary conditions, the latter being particularly useful for modeling the needle-shaped contacts used in break-junction experiments.

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Cited by in corpus (11)

• First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
• Large tunable image-charge effects in single-molecule junctions
• Applicability of the Wide-Band Limit in DFT-Based Molecular Transport Calculations
• Partition-free theory of time-dependent current correlations in nanojunctions in response to an arbitrary time-dependent bias
• Interference enhanced thermoelectricity in quinoid type structures
• Image effects in transport at metal-molecule interfaces
• A multiconfigurational pair-density functional theory approach to molecular junctions
• Surface states and related quantum interference in \textit{ab initio} electron transport
• A Three-Tiered Hierarchical Computational Framework Bridging Molecular Systems and Junction-Level Charge Transport
• Structural Control of Atomic Silicon Wires
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors