TY - JOUR
T1 - Two-dimensional Nitrogenated Holey Graphene (C2N) monolayer based glucose sensor for diabetes mellitus
AU - Panigrahi, Puspamitra
AU - Sajjad, Muhammad
AU - Singh, Deobrat
AU - Hussain, Tanveer
AU - Andreas Larsson, J.
AU - Ahuja, Rajeev
AU - Singh, Nirpendra
N1 - Funding Information:
DS and RA thanks Olle Engkvists Stiftelse (198-0390), Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS: 18:4), and Swedish Research Council (VR-2016-06014 & VR-2020-04410) for financial support. SNIC and HPC2N are acknowledged for providing the computing facilities. M.S. and N.S. acknowledge the financial support from the Abu Dhabi Department of Education and Knowledge (ADEK) under the AARE 2019-26 grant and the support from Khalifa University of Science and Technology.
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2022/1/30
Y1 - 2022/1/30
N2 - Real-time monitoring of sugar molecules is crucial for diagnosis, controlling, and preventing diabetes. Here, we have proposed the potential of porous C2N monolayer-based glucose sensor to detect the sugar molecules (glucose, fructose, and xylose) by employing the van der Waals interactions corrected first-principles density functional theory and non-equilibrium Green's function methods. The binding energy turns out to be −0.93 (−1.31) eV for glucose, −0.84 (−1.23) eV for fructose, and −0.81 (−1.30) eV for xylose in gas phase (aqueous medium). The Bader charge analysis reveals that the C2N monolayer donates charge to the sugar molecules. The dimensionless electron localization function highlights that glucose, fructose, and xylose bind through physisorption. The adsorption of sugar molecules on the C2N monolayer increases the workfunction compared to 3.54 eV (pristine C2N) with about 2.00 eV, indicating a suppressed probability of electron mobility. The electronic transport properties of C2N based device reveals distinct characteristics and zero-bias transmissions. The distinctive properties of the C2N monolayer can be indexed as promising identifiers for glucose sensors to detect blood sugar.
AB - Real-time monitoring of sugar molecules is crucial for diagnosis, controlling, and preventing diabetes. Here, we have proposed the potential of porous C2N monolayer-based glucose sensor to detect the sugar molecules (glucose, fructose, and xylose) by employing the van der Waals interactions corrected first-principles density functional theory and non-equilibrium Green's function methods. The binding energy turns out to be −0.93 (−1.31) eV for glucose, −0.84 (−1.23) eV for fructose, and −0.81 (−1.30) eV for xylose in gas phase (aqueous medium). The Bader charge analysis reveals that the C2N monolayer donates charge to the sugar molecules. The dimensionless electron localization function highlights that glucose, fructose, and xylose bind through physisorption. The adsorption of sugar molecules on the C2N monolayer increases the workfunction compared to 3.54 eV (pristine C2N) with about 2.00 eV, indicating a suppressed probability of electron mobility. The electronic transport properties of C2N based device reveals distinct characteristics and zero-bias transmissions. The distinctive properties of the C2N monolayer can be indexed as promising identifiers for glucose sensors to detect blood sugar.
KW - 2D Materials
KW - Electron Localization Function (ELF)
KW - First-principles Calculations
KW - Glucose Sensor
KW - Nitrogenated Holey Graphene
KW - Non-equilibrium Green's function (NEGF)
UR - http://www.scopus.com/inward/record.url?scp=85117142812&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2021.151579
DO - 10.1016/j.apsusc.2021.151579
M3 - Article
AN - SCOPUS:85117142812
SN - 0169-4332
VL - 573
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 151579
ER -