journal article·2026-08

Strain-modulated theoretical study of Janus In2SSe and Al2SSe monolayers as potential gas sensors for highly toxic gases

Zinah H. Obaid, Lafy F. Al-Badry

Applied Physics A· Volume 132· Issue 8
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OpenAlex topics: 2D Materials and Applications · Gas Sensing Nanomaterials and Sensors · Nanowire Synthesis and Applications

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References (52)

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1. M. Kang, T. Liu, H. Sun, L. Li, K. Wang, Blue phosphorus phase GeSe monolayer for nitrogenous toxic gas sensing: A DFT study. Sens. Actuators A: Phys. 365, 114861 (2024)10.1016/j.sna.2023.114861 ↗
2. S. Cheng, J. Chen, W. Zeng, Q. Zhou, The adsorption and sensing mechanism of toxic gases HCN, NO2, NH3 and Cl2 on Mo, Ag-modified WSe2 monolayer: insights from the first-principles computations. Mater. Today Commun. 35, 105906 (2023)10.1016/j.mtcomm.2023.105906 ↗
3. Y. Liu et al., A DFT study of detection of toxic gases (Cl2, SO2, HCHO, NH3) by SnS2 monolayer modified with Ag2O (1, 2) cluster. Surf. Interfaces. 44, 103705 (2024)10.1016/j.surfin.2023.103705 ↗
4. P. Li, B. Wang, C. Qin, C. Han, L. Sun, Y. Wang, Band-gap-tunable CeO2 nanoparticles for room-temperature NH3 gas sensors. Ceram. Int. 46(11), 19232–19240 (2020)10.1016/j.ceramint.2020.04.261 ↗
5. M. Jyothi, V. Nagarajan, R. Chandiramouli, Investigation on adsorption properties of HCN and ClCN blood agents on θ–phosphorene nanosheets–A first–principles insight. Chem. Phys. 538, 110896 (2020)10.1016/j.chemphys.2020.110896 ↗
6. J. Liang et al., 2D layered black arsenic-phosphorus materials: Synthesis, properties, and device applications. Nano Res. 15(4), 3737–3752 (2022)10.1007/s12274-021-3974-y ↗
7. J. Wang, X. Jin, C. Li, W. Wang, H. Wu, S. Guo, Graphene and graphene derivatives toughening polymers: Toward high toughness and strength. Chem. Eng. J. 370, 831–854 (2019)10.1016/j.cej.2019.03.229 ↗
8. W. Zhang, Y. Yong, Z. Li, Z. Li, J. Tao, Y. Kuang, First-principles study of highly sensitive and selective gas-sensing properties of the C3N2 monolayers towards SO2 gas. Surf. Interfaces. 33, 102254 (2022)10.1016/j.surfin.2022.102254 ↗
9. P.-Z. Jia et al., Local resonance mechanism for enhancing the thermoelectric performance of PBCF-graphene nanoribbons. Diam. Relat. Mater. 141, 110609 (2024)10.1016/j.diamond.2023.110609 ↗
10. R. Sun, C.-L. Yang, M.-S. Wang, X.-G. Ma, High solar-to-hydrogen efficiency photocatalytic hydrogen evolution reaction with the HfSe2/InSe heterostructure. J. Power Sources. 547, 232008 (2022)10.1016/j.jpowsour.2022.232008 ↗
11. K. Han, C. Tao, P. Tang, Z. Peng, X. Xiao, T. Chen, Exploring pentagonal PdPTe and PdTe2 monolayers as potential in strain sensors, photodiode and gas sensors applications. Chem. Eng. J. 522, 168157 (2025)10.1016/j.cej.2025.168157 ↗
12. K.J. Norton, F. Alam, D.J. Lewis, A review of the synthesis, properties, and applications of bulk and two-dimensional tin (II) sulfide (SnS). Appl Sci 11(5), 2062 (2021)10.3390/app11052062 ↗
13. N. Song, Y. Wang, G. Xu, J. Pan, Z. Yuan, F. Wang, Prediction of a new 2D Janus monolayer MX2Si2Y2 (M = Mo, W and, V. X/Y = N, P; X ≠ Y) from density functional theory. J. Magn. Magn. Mater. 599, 172108 (2024)10.1016/j.jmmm.2024.172108 ↗
14. C. Coughlan, M. Ibanez, O. Dobrozhan, A. Singh, A. Cabot, K.M. Ryan, Compound copper chalcogenide nanocrystals. Chem. Rev. 117(9), 5865–6109 (2017)10.1021/acs.chemrev.6b00376 ↗
15. A. Balapure, J.R. Dutta, R. Ganesan, Recent advances in semiconductor heterojunctions: a detailed review of the fundamentals of photocatalysis, charge transfer mechanism and materials. RSC Appl. Interfaces. 1(1), 43–69 (2024)10.1039/D3LF00126A ↗
16. H.-F. Lin, H.-Y. Liu, M. Wang, S.-S. Wang, T.-P. Hou, K.-M. Wu, Janus Ga 2 SeTe/In 2 SSe heterostructures: tunable electronic, optical, and photocatalytic properties. Phys. Chem. Chem. Phys. 24(7), 4425–4436 (2022)10.1039/D1CP04413C ↗
17. V. Kumar, J. Jung, Two-dimensional Janus group‐III ternary chalcogenide monolayer compounds B2XY, Al2XY, and BAlX2 (X, Y = S, Se, Te) with high carrier mobilities. Bull. Korean Chem. Soc. 43(1), 138–146 (2022)10.1002/bkcs.12440 ↗
18. M. Demirtas, M.J. Varjovi, M.M. Çiçek, E. Durgun, Tuning structural and electronic properties of two-dimensional aluminum monochalcogenides: Prediction of Janus Al 2 XX′(X/X′: O, S, Se, Te) monolayers. Phys. Rev. Mater. 4(11), 114003 (2020)10.1103/PhysRevMaterials.4.114003 ↗
19. S. Zhang, L. Yao, A. Sun, Y. Tay, Deep learning based recommender system: A survey and new perspectives. ACM Comput. Surv. (CSUR). 52(1), 1–38 (2019)10.1145/3158369 ↗
20. R. Nejatipour, Ab initio study of XANES spectra of sulfur in Janus In2SSe and In2STe monolayers. Radiat. Phys. Chem. 239, 113357 (2025)10.1016/j.radphyschem.2025.113357 ↗
21. I. Allaoui, A. El Kenz, A. Benyoussef, M. Khuili, N. Fazouan, Strain-engineered ZrSSe/Ga2SSe vdW heterostructure with enhanced visible light harvesting and high solar-to-hydrogen efficiency. Micro Nanostruct. 205, 208174 (2025)10.1016/j.micrna.2025.208174 ↗
22. H. Luo, G. Guo, S. Luo, C. He, C. Tang, J. Zhong, Modulation of the first-bright excitonic state in Mo XY N 4/W XY N 4 (X, Y = Si, Ge) Janus heterobilayers. Phys. Rev. B 112(11), 115425 (2025)10.1103/8js1-d5wf ↗
23. C. Zhao, H. Wu, A first-principles study on the interaction of biogas with noble metal (Rh, Pt, Pd) decorated nitrogen doped graphene as a gas sensor: a DFT study. Appl. Surf. Sci. 435, 1199–1212 (2018)10.1016/j.apsusc.2017.11.146 ↗
24. M. Wang, D. Chen, P. Jia, Adsorption and sensing performances of air decomposition components (CO, NOx) on Cr modified graphene surface. Inorg. Chem. Commun. 157, 111447 (2023)10.1016/j.inoche.2023.111447 ↗
25. Z. Gao et al., Density functional study of the adsorption of NO on Nin (n = 1, 2, 3 and 4) clusters doped functionalized graphene support. Appl. Surf. Sci. 481, 940–950 (2019)10.1016/j.apsusc.2019.03.186 ↗
26. Y. Gui, Z. Liu, C. Ji, L. Xu, X. Chen, Adsorption behavior of metal oxides (CuO, NiO, Ag2O) modified GeSe monolayer towards dissolved gases (CO, CH4, C2H2, C2H4) in transformer oil. J. Ind. Eng. Chem. 112, 134–145 (2022)10.1016/j.jiec.2022.05.006 ↗
27. T. Jiang, J. Zeng, Y. Liu, J. Fang, W. Zhang, W. Xie, Dissolved gases analysis in transformer oil using TM (Pd, Ir, Au) modified MoSSe monolayer: A DFT study. Comput. Theor. Chem. 1237, 114632 (2024)10.1016/j.comptc.2024.114632 ↗
28. T.-Y. Sang et al., nTiO2 cluster (n = 3) modified GaNNT: A potential candidate for online monitoring for oil-immersed transformers. Appl. Surf. Sci. 607, 154811 (2023)10.1016/j.apsusc.2022.154811 ↗
29. N.H. Ali, L.F. Al-Badry, Improvement of sensing performance of SO2, SOF2, and SO2F2 gases on monolayer and bilayer HfSe2 under electric field. Micro Nanostruct. 182, 207654 (2023)10.1016/j.micrna.2023.207654 ↗
30. N.H. Ali, L.F. Al-Badry, Mo-PtTe2 monolayer as a promising biosensor for prediagnosis of lung cancer: A DFT study. Comput. Theor. Chem. 1230, 114379 (2023)10.1016/j.comptc.2023.114379 ↗
31. W. He et al., Adsorption of nitrogen-containing toxic gases on transition metal (Pt, Ag, Au)-modified Janus ZrSSe monolayers for sensing applications: A DFT study. ACS Appl. Nano Mater. 8, 6 (2025)10.1021/acsanm.4c07035 ↗
32. E. Vessally, R. Rzayev, B. Azizi, P. Sharma, A. Kumar, Enhanced performance of a promising Au/TMDC heterostructure composed of MoTe2 nanosheets decorated with Au5 clusters: A DFT study. Comput. Theor. Chem. 1242, 114933 (2024)10.1016/j.comptc.2024.114933 ↗
33. N.H. Ali, A.J. Talib, L.F. Al-Badry, Investigation Pt-modified Janus WXY monolayer as a possibility sensing candidate for gases (CO2, C2H2, CH4, and H2) in transformer oil: A DFT. Mater. Sci. Semiconduct. Process. 198, 109718 (2025)10.1016/j.mssp.2025.109718 ↗
34. N. Ali, L.F. Al-Badry, A.B. Ahmed, DFT Study in Strain Engineering HfSe2 Nanosheets for Sensing SO2, SOF2, and SO2F2 Gases. Univ. Thi-Qar J. Sci. 12(1), 224–232 (2025)10.32792/utq/utjsci/v12i1.1393 ↗
35. Z.H. Obaid, L.F. Al-Badry, First-principles study of Ni/Cu doped Janus ZrSSe monolayers for selective and high-affinity sensing of industrial pollutant gases. Comput. Theor. Chem. 1255, 115585 (2025)10.1016/j.comptc.2025.115585 ↗
36. L.R. Domingo, Molecular electron density theory: a modern view of reactivity in organic chemistry. Molecules. 21(10), 1319 (2016)10.3390/molecules21101319 ↗
37. T. Jiang, W. Zhang, T. Zhang, H. Yuan, X. Chen, M. Bi, Theoretical study of dissolved gas molecules in transformer oil adsorbed on Agn (n = 1–3) cluster doped PtO2 monolayer. Chem. Phys. Lett. 806, 139977 (2022)10.1016/j.cplett.2022.139977 ↗
38. T. Yang, X. Jiang, W. Yi, X. Cheng, T. Cheng, Enhanced fast response to Hg0 by adsorption-induced electronic structure evolution of Ti2C nanosheet. Appl. Surf. Sci. 544, 148925 (2021)10.1016/j.apsusc.2021.148925 ↗
39. T. Xie, C. Tian, P. Wang, G. Zhao, The adsorption behavior of gas molecules on Mn/N-and Mn-doped graphene. Nanomaterials. 14(16), 1353 (2024)10.3390/nano14161353 ↗
40. H. Wu, Y. Xia, C. Zhang, S. Xie, S. Wu, H. Cui, Adsorptions of C5F10O decomposed compounds on the Cu-decorated NiS2 monolayer: a first-principles theory. Mol. Phys. 121(3), e2163715 (2023)10.1080/00268976.2022.2163715 ↗
41. L. Huang, D. Lu, W. Zeng, Q. Zhou, Favorable adsorption and detection properties of metal oxides (NiO, Ag 2 O) modified Janus SnSSe monolayer towards SF 6 decomposition gases in a gas-insulated equipment. IEEE Sens. J. 24, 22 (2024)10.1109/JSEN.2024.3471830 ↗
42. W. He et al., Adsorption of Nitrogen-Containing Toxic Gases on Transition Metal (Pt, Ag, Au)-Modified Janus ZrSSe Monolayers for Sensing Applications: A DFT Study. ACS Appl. Nano Mater. 8(6), 3163–3174 (2025)10.1021/acsanm.4c07035 ↗
43. Y. Saeed et al., Cs 2 NaGaBr 6: a new lead-free and direct band gap halide double perovskite. RSC Adv. 10(30), 17444–17451 (2020)10.1039/D0RA01764G ↗
44. W.-J. Yin et al., Recent advances in low-dimensional Janus materials: theoretical and simulation perspectives. Mater. Adv. 2(23), 7543–7558 (2021)10.1039/D1MA00660F ↗
45. T. Jiang, T. Zhang, Q. He, M. Bi, X. Chen, X. Zhou, Adsorption performance and gas-sensing properties of V-GaSe to SF6 decomposition components in gas-insulated switchgear. Appl. Surf. Sci. 577, 151854 (2022)10.1016/j.apsusc.2021.151854 ↗
46. H. Zhao, M. Huang, Z. Shi, K. Zhu, X. He, S. Li, Density functional theory study of CuO-modified Janus HfSSe monolayer for adsorption and sensing of SF6 decomposition gases. Chem. Phys. Lett. 863, 141881 (2025)10.1016/j.cplett.2025.141881 ↗
47. L. Zhang, K. Hu, J. Zhang, Y. Yang, T. He, G. Lv, Adsorption and sensing properties of Pd-doped Janus HfSSe monolayer for thermal runaway gases in lithium-ion batteries: A DFT study. Chem. Phys. Lett. 855, 141572 (2024)10.1016/j.cplett.2024.141572 ↗
48. H. Cui, Y. Guo, Q. Zhao, G. Zhang, Pd-doped PtSe2 monolayer with strain-modulated effect for sensing SF6 decomposed species: a first-principles study. J. Mater. Res. Technol. 18, 629–636 (2022)10.1016/j.jmrt.2022.02.128 ↗
49. H. Cui, M. Ran, X. Peng, G. Zhang, First-principles design of noble metal (Rh and Pd) dispersed Janus WSTe monolayer for toxic gas sensing applications. J. Environ. Chem. Eng. 12(2), 112047 (2024)10.1016/j.jece.2024.112047 ↗
50. Y. Liu, L. Gao, S. Fu, S. Cheng, N. Gao, H. Li, Highly efficient VOC gas sensors based on Li-doped diamane. Appl. Surf. Sci. 611, 155694 (2023)10.1016/j.apsusc.2022.155694 ↗
51. Y. Ma, H. Xiong, L. Gan, G. Deng, Theoretical investigation of FeMnPc, Fe2Pc, Mn2Pc monolayers as a potential gas sensors for nitrogenous toxic gases. Surf. Interfaces. 45, 103910 (2024)10.1016/j.surfin.2024.103910 ↗
52. M.W. Chase, N.I.S.T.-J.A.N.A.F. Thermochemical Tables, J. Phys. Chem. Ref. Data. 1998, Monograph 9 (Part I and Part II), J. Phys. Chem. Ref. Data. Part I&II (1998)