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Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-8242-8005
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0001-5389-2469
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH, Stockholm, Sweden.ORCID iD: 0000-0003-1231-9994
2017 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 9, no 46, p. 39945-39952Article in journal (Refereed) Published
Abstract [en]

Recent advances in solid-state nano-device-based DNA sequencing are at the helm of the development of a new paradigm, commonly referred to as personalized medicines. Paying heed to a timely need for standardizing robust nanodevices for cheap, fast, and scalable DNA detection, in this article, the nanogap formed by the lateral heterostructure of graphene and hexagonal boron nitride (hBN) is explored as a potential architecture. These heterostructures have been realized experimentally, and our study boasts the idea that the passivation of the edge of the graphene electrode with hBN will solve many of practical problems, such as high reactivity of the graphene edge and difficulty in controlled engineering of the graphene edge structure, while retaining the nanogap setup as a useful nanodevice for sensing applications. Employing first-principle density-functional-theory-based nonequilibrium Greens function methods, we identify that the DNA building blocks, nucleobases, uniquely couple with the states of the nanogap, and the resulting induced states can be attributed as leaving a fingerprint of the DNA sequence in the computed current-voltage (I-V) characteristic. Two bias windows are put forward: lower (1-1.2 V) and higher (2.7-3 V), where unique identification of all four bases is possible from the current traces, although higher sensitivity is obtained at the higher voltage window. Our study can be a practical guide for experimentalists toward development of a nanodevice DNA sensor based on graphene-hBN heterostructures.

Place, publisher, year, edition, pages
2017. Vol. 9, no 46, p. 39945-39952
Keywords [en]
DNA sequencing, graphene-hBN heterostructure, nonequilibrium Green's function, density functional theory, I-V characteristics
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-343317DOI: 10.1021/acsami.7b06827ISI: 000416614600012OAI: oai:DiVA.org:uu-343317DiVA, id: diva2:1190071
Funder
Swedish Research CouncilStandUpCarl Tryggers foundation Available from: 2018-03-13 Created: 2018-03-13 Last updated: 2019-01-05Bibliographically approved
In thesis
1. Computational Studies of 2D Materials: Application to Energy Storage and Electron Transport in Nanoscale Devices
Open this publication in new window or tab >>Computational Studies of 2D Materials: Application to Energy Storage and Electron Transport in Nanoscale Devices
2019 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Novel applications in electronics and energy storage harness the unique electronic, optical, and mechanical properties of 2D materials for design of crucial components. Atomically thin, with large surface to volume ratio, these materials are attractive for broad applications for hydrogen storage, sensing, batteries and photo-catalysis. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments.

The central topic of this thesis is 2D materials studied using density functional theory and non-equilibrium Green’s function. The electronic structure and transport properties are discussed for several synthesized and predicted 2D materials, with diverse potential applications in nanoscale electronic devices, gas sensing, and electrodes for rechargeable batteries. Lateral and vertical heterostructures have been studied for applications in nanoscale devices such as graphene/hBN heterostructure nanogap for a potential DNA sequencing device, while in case of twisted bilayer black phosphorus nanojunction, where electronic and transport properties have been explored for diode-like characteristics device. We also have addressed the structural, electronic and transport properties of the recently synthesized polymorphs of 2D borons known as borophenes. We have explored the conventional methods of tuning the material’s properties such as strain in borophene and substitutional doping in black phosphorus with the further investigation of their gas sensing application.

A significant portion of this thesis is also dedicated to the energy storage applications of different 2D materials. Energy storage technologies arise with vital importance in providing effective ways to transport and commercialize the produced energy, aiming at rechargeable batteries with high energy and power density. In this context, first-principles simulations have been applied together with other theoretical tools to evaluate structural properties, ion intercalation kinetics, specific capacity and open circuit voltage of selected 2D materials at the atomic level. The simulation study supports the understanding while improving the properties of the materials to increase their efficiency in battery operation.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2019. p. 101
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1761
Keywords
Density functional theory, Non-equilibrium Green's function, 2D materials, Energy storage, Electron transport
National Category
Condensed Matter Physics Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-369471 (URN)978-91-513-0547-9 (ISBN)
Public defence
2019-03-01, 80101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:00 (English)
Opponent
Supervisors
Available from: 2019-01-29 Created: 2019-01-05 Last updated: 2019-02-18

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