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Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

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Instituto de Química, Departamento de Fisico-Química, Universidade Estadual Paulista (UNESP), 14800-060, Araraquara, SP, Brazil
Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC, and The Barcelona Institute of Science and Technology, Campus UAB, Bellaterra, 08193 Barcelona, Spain
§ Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580, Santo André, São Paulo, Brazil
Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, SE-751 20, Uppsala, Sweden
Instituto de Fı́sica Teorica, Universidade Estadual Paulista (UNESP), 01140-070, São Paulo, SP, Brazil
*E-mail: [email protected]. Phone: +55 (16) 3301 9869.
*E-mail: [email protected]. Phone: +55 (11) 3393 7804.
Cite this: J. Phys. Chem. B 2018, 122, 2, 485–492
Publication Date (Web):June 22, 2017
https://doi.org/10.1021/acs.jpcb.7b03475
Copyright © 2017 American Chemical Society

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    Abstract

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    The effects of the environment in nanoscopic materials can play a crucial role in device design. Particularly in biosensors, where the system is usually embedded in a solution, water and ions have to be taken into consideration in atomistic simulations of electronic transport for a realistic description of the system. In this work, we present a methodology that combines quantum mechanics/molecular mechanics methods (QM/MM) with the nonequilibrium Green’s function framework to simulate the electronic transport properties of nanoscopic devices in the presence of solvents. As a case in point, we present further results for DNA translocation through a graphene nanopore. In particular, we take a closer look into general assumptions in a previous work. For this sake, we consider larger QM regions that include the first two solvation shells and investigate the effects of adding extra k-points to the NEGF calculations. The transverse conductance is then calculated in a prototype sequencing device in order to highlight the effects of the solvent.

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