TY - JOUR

T1 - In-plane graphene/h-BN/graphene heterostructures with nanopores for electrical detection of DNA nucleotides

AU - Kiakojouri, Ali

AU - Frank, Irmgard

AU - Nadimi, Ebrahim

N1 - Funding Information: The authors thank the German Federal Ministry of Education and Research BMBF and the Iranian Ministry for Science, Research and Technology MSRT for partial financial support. We also thank the North German Supercomputing Alliance (Norddeutscher Verbund für Hoch-und Höchstleistungsrechnen – HLRN) for computational resources.

PY - 2021/11/28

Y1 - 2021/11/28

N2 - The in-plane heterostructure of graphene and h-BN has unique physical and electrical characteristics, which can be exploited for single-molecule DNA sequencing. On this account, we propose a nanostructure based on a nanopore in graphene/h-BN/graphene heterostructures as a viable approach for in-plane electrical detection. The insulating h-BN layer changes the charge transport to the quantum tunneling regime, which is very sensitive to the electrostatic interactions induced by nucleotides during their translocation through the nanopore. Density functional theory (DFT) is utilized to study the membrane/nanopore interactions as well as their interactions with different nucleotides (dAMP, dGMP, dCMP, and dTMP). The results indicate that the nucleotides show stronger interactions with nanopores in h-BN rather than nanopores in pristine graphene. For the calculation of electronic transport, non-equilibrium Green's function (NEGF) formalism at the first principles level is employed. The in-plane currents at different applied voltages are calculated in the presence of different nucleotides in the nanopore. The sensitivity of the proposed nanostructure towards different nucleotides is measured based on the current modulation induced by each nucleotide. The graphene/h-BN/graphene heterostructure shows higher sensitivity toward different nucleotides compared to a similar structure consisting of pristine graphene and can be considered as a promising candidate for DNA sequencing applications.

AB - The in-plane heterostructure of graphene and h-BN has unique physical and electrical characteristics, which can be exploited for single-molecule DNA sequencing. On this account, we propose a nanostructure based on a nanopore in graphene/h-BN/graphene heterostructures as a viable approach for in-plane electrical detection. The insulating h-BN layer changes the charge transport to the quantum tunneling regime, which is very sensitive to the electrostatic interactions induced by nucleotides during their translocation through the nanopore. Density functional theory (DFT) is utilized to study the membrane/nanopore interactions as well as their interactions with different nucleotides (dAMP, dGMP, dCMP, and dTMP). The results indicate that the nucleotides show stronger interactions with nanopores in h-BN rather than nanopores in pristine graphene. For the calculation of electronic transport, non-equilibrium Green's function (NEGF) formalism at the first principles level is employed. The in-plane currents at different applied voltages are calculated in the presence of different nucleotides in the nanopore. The sensitivity of the proposed nanostructure towards different nucleotides is measured based on the current modulation induced by each nucleotide. The graphene/h-BN/graphene heterostructure shows higher sensitivity toward different nucleotides compared to a similar structure consisting of pristine graphene and can be considered as a promising candidate for DNA sequencing applications.

UR - http://www.scopus.com/inward/record.url?scp=85119719736&partnerID=8YFLogxK

U2 - 10.1039/d1cp03597e

DO - 10.1039/d1cp03597e

M3 - Article

AN - SCOPUS:85119719736

VL - 23

SP - 25126

EP - 25135

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 44

ER -