Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional

Bhandari, Srijana; Yamada, Atsushi; Hoskins, Austin; Payne, Jameson; Aksu, Huseyin; Dunietz, Barry D.

doi:10.1002/adts.202000016

Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional

Journal Article · Thu Nov 12 00:00:00 EST 2020 · Advanced Theory and Simulations

DOI:https://doi.org/10.1002/adts.202000016· OSTI ID:1785859

^[1]; ^[1]; Hoskins, Austin ^[1]; Payne, Jameson ^[1]; Aksu, Huseyin ^[2]; Dunietz, Barry D. ^[1]

Department of Chemistry and Biochemistry Kent State University Kent OH 44242 USA
Department of Chemistry and Biochemistry Kent State University Kent OH 44242 USA, Department of Physics Canakkale Onsekiz Mart University Canakkale 17100 Turkey

Abstract

Range‐separated hybrid (RSH) functionals have been recently used to overcome the tendency of traditional density functional theory (DFT) calculations to overestimate the conductance of molecular junctions. Non‐equilibrium conditions are addressed following non‐equilibrium Green's function (NEGF) formulation with RSH functionals to study negative differential resistance (NDR) in molecular junctions of oligo phenylene ethylene derivatives linking gold electrodes. It is shown that the RSH‐NEGF calculations indicate NDR onset bias that agrees well with measured trends, associate NDR to orbital localization at the drain contact, and analyze the role of junction asymmetry in NDR. The RSH‐NEGF results are also compared with alternative DFT‐NEGF combinations to highlight the importance of basing the computational study on a functional that achieves physically significant frontier orbitals. Finally, the effects of thermally accessible molecular fluctuations to enhance the NDR conductance drop are also discussed.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0016501

OSTI ID:: 1785859

Alternate ID(s):: OSTI ID: 1852255

Journal Information:: Advanced Theory and Simulations, Journal Name: Advanced Theory and Simulations Journal Issue: 1 Vol. 4; ISSN 2513-0390

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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