Transverse electronic transport through nucleobase-pairs of a DNA wire. (June 2022)

• Record Type: Journal Article
• Authors: Shah, Esha V.; Kleinekathöfer, Ulrich; Frauenheim, Thomas; Roy, Debesh R.
• Is Part Of: Materials today chemistry. Volume 24(2022)
• Publication Date: 2022-06
• Subjects: DNA base-pairs -- Transverse transport -- Kirchhoff's circuit law -- DFT -- NEGF; Chemistry -- Periodicals; Materials -- Research -- Periodicals; Materials science -- Periodicals; Chemistry; Materials -- Research; Electronic journals; Periodicals; 660.282
• DOI: 10.1016/j.mtchem.2022.100834
• Languages: English
• ISSNs: 2468-5194

Abstract

Abstract: Simulations of charge transport through DNA wires face many challenges due to limitations in the description of coherent tunneling, environmental influence and lead-molecule contacts. This article proposes a novel pathway of observing transverse transport through nucleobase-pairs of a DNA molecule to avoid most of these challenges. A total of six single and parallel base-pair systems are considered from the Dickerson's (1981) B-DNA dodecamer series for investigation. The single base-pair G-C and its parallel circuit (G-C||C-G) are observed to show superior transport in this series. Constructive quantum interference is observed in the G-C||C-G system making it the best transport device in the present report. In comparison with a short DNA molecule, the parallel base-pair circuits reveal an advantage of quantum interference to enhance transport in general by satisfying Kirchhoff's circuit law. The superior transport through G-C in comparison with the A-T base-pair is understood through the analysis of electron delocalization functions, electrostatic potentials, and density functional descriptors. Graphical abstract: The present work proposes a novel pathway of observing 'transverse transport' through 'nucleobase-pairs of a DNA molecule' to avoid most of the challenges/limitations associated with the charge transport through DNA wires. The authors believe that the present result will certainly open-up a new direction in DNA electronics. Image 1 Highlights: Present work proposes a novel pathway of observing 'transverse transport' through 'nucleobase-pairs of a DNA molecule'. Proposed approach may avoid most of the challenges/limitations associated with the charge transport through DNA wires. Small (∼2 nm) length of nucleobase-pairs warrants coherent tunneling and avoid significant environmental influence. Out of six single and parallel base-pair systems, single and parallel G-C base-pairs reveals as best electronic components. The parallel architecture of base-pairs observed to satisfying Kirchhoff's circuit law.