Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/11585
Title: Electronic Properties of Dna Origami Nanostructures Revealed by in Silico Calculations
Authors: Demir, Büşra
Akın Gültakti, Çağlanaz
Köker, Zeynep
Anantram, M. P.
Ören, Ersin Emre
Keywords: Charge-transport
design
Publisher: Amer Chemical Soc
Abstract: DNA origami is a pioneering approach for producing complex 2- or 3-D shapes for use in molecular electronics due to its inherent self-assembly and programmability properties. The electronic properties of DNA origami structures are not yet fully understood, limiting the potential applications. Here, we conduct a theoretical study with a combination of molecular dynamics, first-principles, and charge transmission calculations. We use four separate single strand DNAs, each having 8 bases (4 x G(4)C(4) and 4 x A(4)T(4)), to form two different DNA nanostructures, each having two helices bundled together with one crossover. We also generated double-stranded DNAs to compare electronic properties to decipher the effects of crossovers and bundle formations. We demonstrate that density of states and band gap of DNA origami depend on its sequence and structure. The crossover regions could reduce the conductance due to a lack of available states near the HOMO level. Furthermore, we reveal that, despite having the same sequence, the two helices in the DNA origami structure could exhibit different electronic properties, and electrode position can affect the resulting conductance values. Our study provides better understanding of the electronic properties of DNA origamis and enables us to tune these properties for electronic applications such as nanowires, switches, and logic gates.
URI: https://doi.org/10.1021/acs.jpcb.4c00445
https://hdl.handle.net/20.500.11851/11585
ISSN: 1520-6106
1520-5207
Appears in Collections:PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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