Issue 24, 2023

DNA–Au (111) interactions and transverse charge transport properties for DNA-based electronic devices

Abstract

DNA's charge transfer and self-assembly characteristics have made it a hallmark of molecular electronics for the past two decades. A fast and efficient charge transfer mechanism with programmable properties using DNA nanostructures is required for DNA-based nanoelectronic applications and devices. The ability to integrate DNA with inorganic substrates becomes critical in this process. Such integrations may affect the conformation of DNA, altering its charge transport properties. Thus, using molecular dynamics simulations and first-principles calculations in conjunction with Green's function approach, we explore the impact of the Au (111) substrate on the conformation of DNA and analyze its effect on the charge transport. Our results indicate that DNA sequence, leading to its molecular conformation on the Au substrate, is critical to engineer charge transport properties. We demonstrate that DNA fluctuates on a gold substrate, sampling various distinct conformations over time. The energy levels, spatial locations of molecular orbitals and the DNA/Au contact atoms can differ between these distinct conformations. Depending on the sequence, at the HOMO, the charge transmission differs up to 60 times between the top ten conformations. We demonstrate that the relative positions of the nucleobases are critical in determining the conformations and the coupling between orbitals. We anticipate that these results can be extended to other inorganic surfaces and pave the way for understanding DNA–inorganic interface interactions for future DNA-based electronic device applications.

Graphical abstract: DNA–Au (111) interactions and transverse charge transport properties for DNA-based electronic devices

Supplementary files

Article information

Article type
Paper
Submitted
25 Oct 2022
Accepted
16 May 2023
First published
19 May 2023

Phys. Chem. Chem. Phys., 2023,25, 16570-16577

DNA–Au (111) interactions and transverse charge transport properties for DNA-based electronic devices

B. Demir, H. Mohammad, M. P. Anantram and E. E. Oren, Phys. Chem. Chem. Phys., 2023, 25, 16570 DOI: 10.1039/D2CP05009A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements