journal article·2023-04

DFT perspective of gas sensing properties of Fe-decorated monolayer antimonene

Muhammad Isa Khan, Muhammad Hassan, Abdul Majid, Muhammad Shakil, Muhammad Rafique

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OpenAlex topics: Graphene research and applications · 2D Materials and Applications · Gas Sensing Nanomaterials and Sensors

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References (56)

Show source-provided references
1. Nanowire-based gas sensors10.1016/j.snb.2012.10.134 ↗
2. Air pollution, greenhouse gases and climate change: global and regional perspectives10.1016/j.atmosenv.2008.09.063 ↗
3. Functional metal–organic frameworks as effective sensors of gases and volatile compounds10.1039/C9CS00778D ↗
4. Recent advances in energy-saving chemiresistive gas sensors: a review10.1016/j.nanoen.2020.105369 ↗
5. A new flatland buddy as toxic gas scavenger: a first principles study10.1016/j.jhazmat.2018.03.006 ↗
6. Highly sensitive and selective gas detection based on silicene10.1021/acs.jpcc.5b03635 ↗
7. Effects of adatoms and physisorbed molecules on the physical properties of antimonene
8. Dilute magnetic semiconductor and half-metal behaviors in 3 d transition-metal doped black and blue phosphorenes: a First-principles study10.1186/s11671-016-1296-x ↗
9. Tuning the structural, electronic, and magnetic properties of germanene by the adsorption of 3d transition metal atoms10.1021/jp5058644 ↗
10. Gas adsorption on MoS2 monolayer from first-principles calculations10.1016/j.cplett.2014.01.043 ↗
11. DFT-based study on H2S and SOF2 adsorption on Si-MoS2 monolayer10.1016/j.rinp.2019.102225 ↗
12. Sulfur dioxide and nitrogen dioxide gas sensor based on arsenene: a first-principle study10.1109/LED.2017.2684239 ↗
13. Sc doped arsenene as adsorbent for the detection and removal of SF6 decomposition gases: a DFT study10.1016/j.apsusc.2021.149449 ↗
14. DFT study of gas adsorption and sensing based on noble metal (Ag, Au and Pt) functionalized boron selenide nanosheets10.1016/j.physe.2020.114409 ↗
15. Two-dimensional nanomaterials for gas sensing applications: the role of theoretical calculations10.3390/nano8100851 ↗
16. Adsorption of H 2 O, N H 3, CO, N O 2, and NO on graphene: a first-principles study10.1103/PhysRevB.77.125416 ↗
17. I. khan Muhammad, K. Swera, M. Abdul, Computational study of 4d transition metals doped bismuthene for spintronics, Phys. E: Low-dimens. Syst. Nanostruct. 126 (2021) 114464.10.1016/j.physe.2020.114464 ↗
18. A DFT study of bismuthene as anode material for alkali-metal (Li/Na/K)-ion batteries10.1016/j.mseb.2021.115061 ↗
19. Computational designing of Au-decorated buckled bismuthene and its application as a humidity gas sensor
20. Computational studies of super-B as anodes for AM (Li, Na, and K) ion batteries10.1149/1945-7111/ac8ee6 ↗
21. Nanostructured materials for room-temperature gas sensors10.1002/adma.201503825 ↗
22. A density functional theory study of the adsorption of Cl2, NH3, and NO2 on Ag3-doped WSe2 monolayers10.1016/j.apsusc.2021.150329 ↗
23. Adsorption of formaldehyde molecule on the pristine and transition metal doped graphene: first-principles study10.1016/j.apsusc.2016.11.080 ↗
24. First-principles investigations of metal (V, Nb, Ta)-doped monolayer MoS2: Structural stability, electronic properties and adsorption of gas molecules10.1016/j.apsusc.2017.04.157 ↗
25. Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: a first-principles study10.1016/j.cplett.2015.10.077 ↗
26. Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies
27. Atomically thin group V elemental films: theoretical investigations of antimonene allotropes10.1021/acsami.5b02441 ↗
28. Recent progress in 2D group-VA semiconductors: from theory to experiment10.1039/C7CS00125H ↗
29. Mechanical isolation of highly stable antimonene under ambient conditions10.1002/adma.201602128 ↗
30. First principles investigation of small molecules adsorption on antimonene10.1109/LED.2016.2633569 ↗
31. G.t. Te Velde, F.M. Bickelhaupt, E.J. Baerends, C. Fonseca Guerra, S.J. van Gisbergen, J.G. Snijders, T. Ziegler, Chemistry with ADF, J. Comput. Chem. 22(9) (2001) 931–967.10.1002/jcc.1056 ↗
32. Importance of the basis set for the spin-state energetics of iron complexes
33. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
34. Semiempirical GGA-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
35. A quasi-Newton algorithm for nonconvex, nonsmooth optimization with global convergence guarantees10.1007/s12532-015-0086-2 ↗
36. The becke fuzzy cells integration scheme in the amsterdam density functional program suite10.1002/jcc.23323 ↗
37. A corrected NEGF+ DFT approach for calculating electronic transport through molecular devices: filling bound states and patching the non-equilibrium integration10.1016/j.chemphys.2007.06.011 ↗
38. First-principles study of structural and electronic properties of antimonene doped with Ge, Sn, Se, Te10.1016/j.jssc.2021.122355 ↗
39. Modelling of antimonene as an anode material in sodium-ion battery: A first-principles study10.1016/j.matchemphys.2019.122381 ↗
40. Computational study of borophene/boron nitride (B/BN) interface as a promising gas sensor for industrial affiliated gasses10.1016/j.physe.2021.114692 ↗
41. Improved gas adsorption on functionalized aluminene surface: a first-principles study10.1016/j.apsusc.2020.147364 ↗
42. A DFT study of silver decorated bismuthene for gas sensing properties and effect of humidity10.1016/j.mssp.2022.106635 ↗
43. Exploring the electronic and magnetic properties of noble metal (Pd, Pt, Au) adsorbed MoSe2 monolayers and their performance towards sensing gas molecules10.1016/j.physe.2020.114167 ↗
44. Do diradicals behave like radicals?10.1021/acs.chemrev.9b00260 ↗
45. A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals10.1016/0009-2614(88)80378-6 ↗
46. Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO (0 0 1) surface: first application of approximate spin projection (AP) method to plane wave basis10.1016/j.cplett.2018.03.064 ↗
47. Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials10.7567/1882-0786/ab4a37 ↗
48. Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts10.1080/00268976.2018.1522457 ↗
49. Variation in spin contamination and diradical character with distance between a singlet biradical molecule and surface
50. Cr3-doped GaSe monolayer as an innovative sensor and scavenger for Cl2, NO, and SO2: A DFT study10.1016/j.jmrt.2022.07.006 ↗
51. Prediction of spin-dependent electronic structure in 3 d-transition-metal doped antimonene10.1063/1.4958702 ↗
52. Understanding and using the electron localization function10.1016/S1380-7323(07)80006-9 ↗
53. DFT coupled with NEGF study of ultra-sensitive HCN and HNC gases detection and distinct I-V response based on phosphorene10.1039/C7CP03941G ↗
54. Phosphorene as a superior gas sensor: selective adsorption and distinct I-V response10.1021/jz501188k ↗
55. Adsorption of H 2 S on graphane decorated with Fe, Co and Cu: a DFT study10.1039/C7RA04905F ↗
56. First principles study on the functionalization of graphene with Fe catalyst for the detection of CO2: Effect of catalyst clustering10.1016/j.apsusc.2019.144153 ↗