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Two-dimensional strained C6N7 monolayer for glucose sensing: A DFT study with solvent analysis
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DOI：10.1016/j.surfin.2026.110318.png)
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Abstract
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The increasing cases of diabetes mellitus worldwide necessitate the development of advanced non-enzymatic glucose sensors with superior sensitivity, selectivity, and stability for point-of-care and wearable applications. In this study, Density Functional Theory (DFT) calculations revealed the potential of the two-dimensional porous graphitic carbon nitride C6N7 nanosheet as an efficient electrochemical and chemiresistive platform for non-enzymatic glucose detection. A systematic investigation of glucose adsorption demonstrated strong yet reversible physisorption. Although the pristine C6N7 interacts sufficiently (Eads = -0.74 eV) with the glucose molecule in vacuum but in the realistic solvent environment, the interaction weakens (Eads = -0.29 eV). To improve interaction in a realistic solvent environment, the C6N7 monolayer is compressively strained, yielding an optimal adsorption energy of -1.01 eV at 3% compression. Bader charge analysis revealed negligible charge transfer of 0.02e and 0.01e in the pristine and -3% strained cases, respectively. Further, Reduced Density Gradient (RDG) analysis solidified that adsorption is primarily driven by van der Waals forces and hydrogen bonding arising from charge redistribution rather than charge transfer. Adsorption of glucose induces substantial perturbations in the electronic structure, including band gap modulation (ΔEg up to 0.56 eV) and work-function shifts (ΔΦ ≈ 0.41 eV). The promising electronic signatures, fast recovery times (τ ∼ 5 s at 400 K), and high thermal stability up to 400 K (via AIMD) establish the strained C6N7 as a highly competitive, transition-metal-free platform for practical glucose sensing. Implicit solvation models confirmed the robust aqueous performance, positioning C6N7 as a promising enzyme-free biosensing material with low biofluid interference.
Keywords:
DFT
Glucose Sensing
Biosensor
C6N7
2d materials
Solvation
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