Half-metallic dichalcogenide doped with a transition metal for selective gas adsorption
https://doi.org/10.17586/2220-8054-2025-16-4-450-459
Abstract
The half metallic transformation of MoSeS dichalcogenide structure upon doping with a transition metal is explored in this work. Additionally, the effect of doping on its adsorption capacity for CO, CO2, NO, and NO2, H2, H2O, H2S, and NH3 gases is investigated. Those gases are considered due to their impact on the greenhouse effect as well as climate change. Density functional theory (DFT) and first principles computation are utilized to evaluate the effect of Fe doping of MoSeS structure on the adsorption energy (Ea) and length (d), charge relocated between gas molecules and the structure (∆q), along with the density of states (DOS). The results reveal that Fe doping of MoSeS structure generates significant adjustments of the band gap so that the structure could be transformed from semiconductor into metallic or semimetallic. NO, NO2, and O2 gases exhibit favorable adsorption on doped structure with a maximum adsorption capacity for NO. Additionally, the doped structure exhibits selective adsorption for the gases with different adsorption energies. The doping of MoSeS dichalcogenide with Fe transition metal is a decent pathway to adjust its band gap along with its selectivity for gas adsorption.
About the Author
A. I. Ayesh
College of Arts and Sciences, Qatar University
Qatar
Qatar
Ahmad I. Ayesh - Department of Physics and Materials Sciences
P.O. Box 2713, Doha, Qatar
References
1. Novoselov K.S., et al. Electric field effect in atomically thin carbon films. Science, 2004, 306(5696), P. 666–669.
2. Zheng N., Bu X., and Feng P. Synthetic design of crystalline inorganic chalcogenides exhibiting fast-ion conductivity. Nature, 2003, 426(6965), P. 428–432.
3. Ayesh A.I. Investigation of BN modified graphene nanoribbon for gas adsorption applications: DFT study. Chinese Journal of Physics, 2023, 85, P. 649–659.
4. Amiri V., et al. Nanostructured metal oxide-based acetone gas sensors: A review. Sensors, 2020, 20(11), P. 3096.
5. Salih E. and Ayesh A.I. First principle study of transition metals codoped MoS2 as a gas sensor for the detection of NO and NO2 gases. Physica E: Low-dimensional Systems and Nanostructures, 2021, 131, P. 114736.
6. Zhou J., et al. A library of atomically thin metal chalcogenides. Nature, 2018, 556(7701), P. 355–359.
7. Mouw C.B., et al. Aquatic color radiometry remote sensing of coastal and inland waters: Challenges and recommendations for future satellite missions. Remote sensing of environment, 2015, 160, P. 15–30.
8. Ayesh A.I. Investigation of NH3 adsorption on noble metal modified MoSe2. Physica E: Low-dimensional Systems and Nanostructures, 2022, 139, P. 115188.
9. Abu-Hani A.F., et al. Low-temperature and fast response H2S gas sensor using semiconducting chitosan film. Sensors and Actuators B: Chemical, 2017, 253, P. 677–684.
10. Niu F., et al. Si-doped graphene nanosheets for NOx gas sensing. Sensors and Actuators B: Chemical, 2021. 328, P. 129005.
11. Felegari Z., Hamedani S. Adsorption properties of the phosgene molecule on pristine graphyne, BN-and Si-doped graphynes: DFT study. Results in Physics, 2017, 7, P. 2626–2631.
12. Son Y.-W., Cohen M.L., Louie S.G. Half-metallic graphene nanoribbons. Nature, 2006, 444(7117), P. 347–349.
13. Bergman G. Influence of spin-orbit coupling on weak localization. Physical Review Letters, 1982, 48(15), P. 1046.
14. Picozzi S., Freeman A.J. Polarization reduction in half-metallic Heusler alloys: the effect of point defects and interfaces with semiconductors. Journal of Physics: Condensed Matter, 2007, 19(31), P. 315215.
15. Miura Y., Nagao K., Shirai M. Atomic disorder effects on half-metallicity of the full-Heusler alloys Co2 (Cr1-xFex) Al: A first-principles study. Physical Review B, 2004, 69(14), P. 144413.
16. Liu Z., et al. Atomically Substitutional Engineering of Transition Metal Dichalcogenide Layers for Enhancing Tailored Properties and Superior Applications. Nano-Micro Letters, 2024, 16(1), P. 1–37.
17. Khan S., Feng Y.-P., Tit N. Synergetic effects of combining TM single-and double-atom catalysts embedded in C2N on inducing half-metallicity: DFT study. 2D Materials, 2022, 10(1), P. 015016.
18. Elphick K., et al. Heusler alloys for spintronic devices: review on recent development and future perspectives. Science and Technology of Advanced Materials, 2021, 22(1), P. 235–271.
19. Sriram K., et al. Structural Phase Engineering of (α + β)-W for a Large Spin Hall Angle and Spin Diffusion Length. The Journal of Physical Chemistry C, 2023, 127(46), P. 22704–22712.
20. Ahn Y. Progress and prospects in two-dimensional magnetism of van der Waals materials. Progress in Quantum Electronics, 2024, P. 100498.
21. Ma J., et al. Enhancing photocatalytic overall water-splitting performance on dual-active-sites of the Co–P@ MoS 2 catalysts: a DFT study. Physical Chemistry Chemical Physics, 2023, 25(32), P. 21554–21561.
22. Liu Q., Zhao X., Chen X. Single transition metal-decorated C4N/MoS2 heterostructure for boosting oxygen reduction, oxygen evolution, and hydrogen evolution. Journal of Colloid and Interface Science, 2023, 648, P. 787–797.
23. Alfalasi W., Feng Y.P., Tit N. Designing a functionalized 2D-TMD (MoX2, X= S, Se) hosting half-metallicity for selective gas-sensing applications: Atomic-scale study. Acta Materialia, 2023, 246, P. 118655.
24. Salih E., Ayesh A.I. Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO2, and NH3 Gases. Sensors, 2020, 20(14), P. 3932.
25. Salih E., Ayesh A.I. Computational study of metal doped graphene nanoribbon as a potential platform for detection of H2S. Materials Today Communications, 2021, 26, P. 101823.
26. Salah B., Ayesh A.I. Fabrication of H2S sensitive gas sensors formed of SnO2-Fe2O3 composite nanoparticles. Materials Chemistry and Physics, 2021, P. 124597.
27. Salih E., Ayesh A.I. Sensitive SO2 gas sensor utilizing Pt-doped graphene nanoribbon: First principles investigation. Materials Chemistry and Physics, 2021, 267, P. 124695.
28. Salih E., Ayesh A.I. DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study. Superlattices and Microstructures, 2020, 146, P. 106650.
29. Ayesh A.I. Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide. Results in Physics, 2021, 24, P. 104199.
30. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters, 1996, 77(18), P. 3865.
31. Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Journal of computational chemistry, 2006, 27(15), P. 1787–1799.
32. Salih E., Ayesh A.I. Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study. Physica E: Low-dimensional Systems and Nanostructures, 2021, 125, P. 114418.
33. Liu D., et al. Adsorption of SF6 decomposition components over Pd (1 1 1): A density functional theory study. Applied Surface Science, 2019. 465, P. 172–179.
34. Salih E., Ayesh A.I. CO, CO2, and SO2 detection based on functionalized graphene nanoribbons: First principles study. Physica E: Lowdimensional Systems and Nanostructures, 2020, P. 114220.
35. Salih E., Ayesh A.I. First principle investigation of H2Se, H2Te and PH3 sensing based on graphene oxide. Physics Letters A, 2020, 384(29), P. 126775.
36. Mulliken R.S. Electronic population analysis on LCAO–MO molecular wave functions. I. The Journal of Chemical Physics, 1955, 23(10), P. 1833–1840.
37. Ribeiro-Soares J., et al. Group theory analysis of phonons in two-dimensional transition metal dichalcogenides. Physical Review B, 2014, 90(11), P. 115438.
38. Lin Z., Ye J., An Y. Tunable electronic structures, half-metallicity and optical properties in Fe-NM (NM=B, C, N) co-doped monolayer 2H–MoSe2. Journal of Alloys and Compounds, 2019, 805, P. 578–584.
39. Padilla V.E.C., et al. Studies of hydrogen sulfide and ammonia adsorption on P-and Si-doped graphene: density functional theory calculations. Journal of Molecular Modeling, 2019, 25(4), P. 94.
40. Pakornchote T., et al. Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation. Carbon, 2019, 146, P. 468–475.
41. Ahangari M.G., et al. Effect of various defects on mechanical and electronic properties of zinc-oxide graphene-like structure: A DFT study. Vacuum, 2019. 165, P. 26–34.
42. Gao X., et al. Adsorption of SO2 molecule on Ni-doped and Pd-doped graphene based on first-principle study. Applied Surface Science, 2020, P. 146180.
43. Liu, T., et al. Al-Doped MoSe2 Monolayer as a Promising Biosensor for Exhaled Breath Analysis: A DFT Study. ACS Omega, 2020, 6(1), P. 988–995.
44. Zhang D., et al. Fabrication of Pd-Decorated MoSe2 Nanoflowers and Density Functional Theory Simulation Toward Ammonia Sensing. IEEE Electron Device Letters, 2019, 40(4), P. 616–619.
45. Ma S., et al. A first-principles insight into Pd-doped MoSe2 monolayer: A toxic gas scavenger. Physics Letters A, 2019, 383(30), P. 125868.
46. Walia G.K., Randhawa D.K.K. First-principles investigation on defect-induced silicene nanoribbons—A superior media for sensing NH3, NO2 and NO gas molecules. Surface Science, 2018, 670, P. 33–43.
47. Chen H., et al. Adsorption of NO and NO2 on MoSeS/GaN heterojunction: a first-principles study. Physica Scripta, 2024, 99(2), P. 025981.
48. Hui W., Chang G., Gao W. Exploring the electronic and magnetic properties of noble metal (Pd, Pt, Au) adsorbed MoSe2 monolayers and their performance towards sensing gas molecules. Physica E: Low-dimensional Systems and Nanostructures, 2020, 122, P. 114167.
49. Ayesh A.I., et al. Production of sensitive gas sensors using CuO/SnO2 nanoparticles. Applied Physics A, 2019. 125(8), P. 1–8.
Review
For citations:
Ayesh A.I. Half-metallic dichalcogenide doped with a transition metal for selective gas adsorption. Nanosystems: Physics, Chemistry, Mathematics. 2025;16(4):450-459. https://doi.org/10.17586/2220-8054-2025-16-4-450-459
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