Adsorption of glucose, dopamine, and uric acid on N-doped WSe2 monolayers: Potential applications
Data files
Abstract
The electronic, magnetic, and optical properties of N-doped WSe2 monolayers and their adsorption with glucose, dopamine, and uric acid molecules are systematically investigated using density functional theory (DFT) via the Vienna Ab initio Simulation Package (VASP). All systems are found to be structurally stable and exhibit magnetic metallic behavior. While intrinsic magnetism in the N-doped WSe2 is weak, it increases upon adsorption of glucose and uric acid, and remains nearly unchanged with dopamine. Detailed analyses of partial density of states, charge density differences, dielectric functions, absorption coefficients, and joint density of states (JDOS) reveal notable variations across adsorption configurations. These findings highlight the potential of N-doped WSe2 monolayers for applications in biosensing, biomedical devices, pharmaceutical detection, and nanoelectronics.
Dataset overview
This dataset supports the article “Adsorption of glucose, dopamine, and uric acid on N-doped WSe₂ monolayers: Potential applications”.
The data were generated using density functional theory (DFT) calculations to investigate the adsorption behavior of glucose, dopamine, and uric acid molecules on N-doped WSe₂ monolayers.
The dataset is intended to support interpretation, reuse, and reanalysis of the computational results reported in the associated manuscript.
Dataset DOI: https://doi.org/10.5061/dryad.05qfttff8
Description of methods
All calculations were performed using density functional theory (DFT) as implemented in the Vienna Ab initio Simulation Package (VASP).
A WSe₂ monolayer was constructed and nitrogen doping was introduced by substituting a selenium atom with a nitrogen atom. Biomolecules (glucose, dopamine, and uric acid) were optimized and adsorbed onto the N-doped WSe₂ surface. Geometry optimizations were carried out to obtain stable adsorption configurations, which form the basis for the analysis presented in the manuscript.
Files included in this dataset
This dataset contains three essential VASP input files that define the computational setup and atomic structures used in the study.
1. POSCAR
Description:
The POSCAR file contains the optimized atomic coordinates and lattice parameters of the simulated systems, including:
- Pristine WSe₂ monolayer
- N-doped WSe₂ monolayer
- Adsorption configurations of glucose, dopamine, and uric acid on N-doped WSe₂
Purpose:
This file enables users to directly visualize the atomic structures and to reproduce geometry-based analyses.
2. INCAR
Description:
The INCAR file specifies the calculation parameters used in the DFT simulations.
Key parameters include:
- Exchange–correlation functional
- Energy cutoff for the plane-wave basis set
- Convergence criteria for electronic and ionic relaxation
- Spin polarization and charge settings (if applicable)
Purpose:
INCAR defines the theoretical and numerical settings required to reproduce the calculations.
3. KPOINTS
Description:
The KPOINTS file defines the k-point sampling scheme used for Brillouin zone integration.
Information included:
- Type of k-point grid
- Sampling density
Purpose:
This file ensures consistency in reciprocal-space sampling for electronic structure calculations.
Data completeness and reuse
The files included in this dataset contain all essential information necessary to support the research findings reported in the associated article.
The combination of POSCAR, INCAR, and KPOINTS files allows users to understand the atomic structures, computational parameters, and numerical setup used in the study, and to reproduce or reanalyze the calculations if desired.
Additional raw output files (e.g., full VASP output files) are not included, as the provided input files sufficiently describe the methodology and underlying data supporting the conclusions.
Software used
- Vienna Ab initio Simulation Package (VASP)
- VESTA (structure visualization)
- Avogadro (molecular modeling)
- p4vasp (post-processing)
Contact
For questions regarding this dataset, please contact the corresponding author.