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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Feliciano, Gustavo T. [1] ; Sanz-Navarro, Carlos [2, 3] ; Coutinho-Neto, Mauricio Domingues [4] ; Ordejon, Pablo [2, 3] ; Scheicher, Ralph H. [5] ; Rocha, Alexandre Reily [6, 7]
Total Authors: 6
[1] Univ Estadual Paulista UNESP, Inst Quim, Dept Fis Quim, BR-14800060 Araraquara, SP - Brazil
[2] CSIC, Catalan Inst Nanosci & Nanotechnol ICN2, Campus UAB, Barcelona 08193 - Spain
[3] Barcelona Inst Sci & Technol, Campus UAB, Barcelona 08193 - Spain
[4] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210580 Santo Andre, SP - Brazil
[5] Uppsala Univ, Dept Phys & Astron, Div Mat Theory, SE-75120 Uppsala - Sweden
[6] Univ Estadual Paulista UNESP, Inst Fis Teor, BR-01140070 Sao Paulo, SP - Brazil
[7] MIT, Dept Chem Engn, Cambridge, MA 02139 - USA
Total Affiliations: 7
Document type: Journal article
Source: Journal of Physical Chemistry B; v. 122, n. 2, SI, p. 485-492, JAN 18 2018.
Web of Science Citations: 4

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 Greens 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. (AU)

FAPESP's process: 11/11973-4 - ICTP South American Institute for Fundamental Research: a regional center for theoretical physics
Grantee:Nathan Jacob Berkovits
Support type: Research Projects - Thematic Grants