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Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications
Jingjing Shao1, Beate Paulus1, Jean Christophe Tremblay2
1Institut für Chemie und Biochemie, Freie Universität Berlin, Berlin, Germany.
Journal of Computational Chemistry
|May 14, 2021
Summary
This study investigates biosensing mechanisms in defective zigzag graphene nanoribbons (ZGNRs) using atomistic modeling. We found that linker molecule distance quantitatively alters current-voltage properties, correlating with experimental data.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Graphene-based materials show promise for biosensing applications.
- Atomistic modeling is crucial for understanding nanoscale phenomena.
- Defective graphene nanoribbons offer unique electronic properties.
Purpose of the Study:
- To investigate the mechanism of biosensing in defective zigzag graphene nanoribbons (ZGNRs) from first principles.
- To model the interaction between a pyrene linker molecule and ZGNRs.
- To correlate theoretical predictions with experimental measurements.
Main Methods:
- Density Functional Theory (DFT) with dispersive interactions for adsorption energetics.
- Non-equilibrium Green's function (NEGF) and Landauer formalism for current-voltage characteristics.
- Local current analysis using an efficient implementation with sparse matrix storage and spectral filtering.
Main Results:
- The adsorption energy of the pyrene linker on defective ZGNRs was calculated.
- Quantitative changes in current-voltage dependence were observed by modifying linker-nanojunction distance.
- Local current density maps revealed interference patterns between the linker and ZGNR.
Conclusions:
- The study provides a first-principles understanding of biosensing mechanisms in graphene-based systems.
- Theoretical findings quantitatively agree with experimental observations.
- The improved numerical methods enhance the resolution and efficiency of local current analysis.
