journal article·2026-01

Tunable gas sensing properties of metal-doped C3N for agricultural molecule detection: A DFT study

Watcharin Teeranattapong, Audomsak Sripothongnack, Thanasee Thanasarnsurapong, Chatchawal Wongchoosuk, Pakpoom Reunchan

Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Boron and Carbon Nanomaterials Research · Graphene research and applications · Carbon Nanotubes in Composites

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (50)

Show source-provided references
1. Plant volatile organic compounds: emission and perception in a changing world10.1016/j.pbi.2025.102706 ↗
2. Advancing wearable VOC sensors: a roadmap for sustainable agriculture and real-time plant health monitoring10.1021/cbe.5c00027 ↗
3. Continuous monitoring of chemical signals in plants under stress10.1038/s41570-022-00443-0 ↗
4. Chemical signaling under abiotic stress environment in plants10.4161/psb.3.8.6186 ↗
5. A comprehensive review on advancements in sensors for air pollution applications10.1016/j.scitotenv.2024.175696 ↗
6. Advances in gas sensors and electronic nose technologies for agricultural cycle applications10.1016/j.compag.2021.106673 ↗
7. Gas sensing in 2D materials10.1063/1.4983310 ↗
8. Gas sensors using carbon nanomaterials: a review10.1016/j.snb.2012.11.014 ↗
9. Detection of individual gas molecules adsorbed on graphene10.1038/nmat1967 ↗
10. Adsorption of C2H2 and C2H4 on Pt-decorated graphene nanostructure: ab-initio study10.1016/j.synthmet.2015.11.031 ↗
11. Nitrogen-doped graphene and graphene quantum dots: a review onsynthesis and applications in energy, sensors and environment10.1016/j.cis.2018.07.001 ↗
12. Gas molecules adsorption on the α-Graphyne nanosheet for the sensor applications10.1016/j.diamond.2024.111471 ↗
13. The nano gold rush: graphynes as atomic sieves for coinage and Pt-group transition metals10.1016/j.apsusc.2019.143927 ↗
14. Graphdiyne: a highly sensitive material for ppb-level NO2 gas sensing at room temperature10.1007/s40242-021-1341-x ↗
15. N-doped graphdiyne derivative for highly selective and ultrasensitive NH3 sensing at room temperature10.1039/D4CP04718D ↗
16. Nitrogen-doped graphyne as a promising material for sensing volatile organic compounds in Human breath10.1021/acssensors.4c02197 ↗
17. Nitrogen-doped graphene: beyond single substitution and enhanced molecular sensing10.1038/srep00586 ↗
18. Strong toxic gas detection on penta-BCP monolayers: insights from DFT calculations10.1016/j.talo.2025.100412 ↗
19. DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases10.1038/s41598-024-77659-1 ↗
20. Review of recent progress on graphene-based composite gas sensors10.1016/j.ceramint.2021.02.144 ↗
21. C2N monolayer as NH3 and NO sensors: a DFT study10.1016/j.apsusc.2019.05.040 ↗
22. Heteroatom decorated C2N monolayer for gas-sensing application: insight from first-principles10.1063/5.0258025 ↗
23. Adsorption mechanism of different toxic gases onto pristine BNC2 and Al-doped BNC2 monolayers10.1039/D3CP01145C ↗
24. Unveiling the role of metal-doped BNC2 monolayer for selective gas adsorption: a DFT investigation
25. C3N—A 2D crystalline, hole-free, tunable-narrow-bandgap semiconductor with ferromagnetic properties
26. First-principles study of two dimensional C3N and its derivatives10.1039/D0RA06534J ↗
27. Two-dimensional polyaniline (C3N) from carbonized organic single crystals in solid state10.1073/pnas.1605318113 ↗
28. Highly sensitive sensing of NO and NO2 gases by Monolayer C3N10.1002/adts.201700008 ↗
29. Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets10.1007/s00894-015-2648-7 ↗
30. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
31. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
32. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
33. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
34. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
35. Effect of the damping function in dispersion corrected density functional theory10.1002/jcc.21759 ↗
36. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
37. First principles phonon calculations in materials science10.1016/j.scriptamat.2015.07.021 ↗
38. VASPKIT: a user-friendly interface facilitating high-throughput computing and analysis using VASP code10.1016/j.cpc.2021.108033 ↗
39. Work function changes in gas sensitive materials: fundamentals and applications10.1016/j.snb.2009.06.043 ↗
40. Pd-doped C3N monolayer: a promising low-temperature and high-activity single-atom catalyst for CO oxidation10.1016/j.apsusc.2020.147881 ↗
41. Adsorption and gas-sensing properties of C2H4, CH4, H2, H2O on metal oxides (CuO, NiO) modified SnS2 monolayer: a DFT study10.1016/j.rinp.2021.104680 ↗
42. Charge-modulated CO2 capture of C3N nanosheet: insights from DFT calculations10.1016/j.cej.2017.12.113 ↗
43. National Institute of Standards and Technology (NIST), Computational Chemistry Comparison and Benchmark Database (CCCBDB) (accessed September 9, 2025). https://cccbdb.nist.gov/expdatax.asp.
44. National Center for Biotechnology Information (NCBI), PubChem Compound Summary for CID 6184: Hexanal, PubChem Database, U.S, National Library of Medicine (accessed July 7, 2025) https://pubchem.ncbi.nlm.nih.gov/compound/Hexanal.
45. Theory and application of the material work function for chemical sensors based on the field effect principle10.1088/0957-0233/9/11/003 ↗
46. Field effect transducers for work function gas measurements: device improvements and comparison of performance10.1016/S0925-4005(03)00412-X ↗
47. Variations in the work function of doped single- and few-layer graphene assessed by Kelvin probe force microscopy and density functional theory10.1103/PhysRevB.83.235434 ↗
48. Sensing by surface work function modulation: high performance gas Sensing using van der waals stacked bipolar junction transistor10.1016/j.snb.2021.130340 ↗
49. Enhanced NH3 and NO sensing performance of Ti3C2O2 MXene by biaxial strain: insights from first-principles calculations10.1039/D4CP04127E ↗
50. Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO2, CO, H2S, HF and NO. A DFT study10.1039/D2RA06307G ↗