单层
化学
物理吸附
密度泛函理论
化学物理
糖
石墨烯
范德瓦尔斯力
分子
分析化学(期刊)
材料科学
吸附
纳米技术
计算化学
物理化学
有机化学
生物化学
作者
Puspamitra Panigrahi,Muhammad Sajjad,Deobrat Singh,Tanveer Hussain,J. Andreas Larsson,Rajeev Ahuja,Nirpendra Singh
标识
DOI:10.1016/j.apsusc.2021.151579
摘要
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.
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