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A DFT study on the possibility of embedding a single Ti atom into the perfect stanene monolayer as a highly efficient gas sensor

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Abstract

In this work, we have surveyed, the interaction of various molecules (CO, NO, CO2, NO2, NH3 and SO2) with the pristine and Ti-embedded stanene monolayers employing the first-principles calculations. Firstly, the electronic properties of the pristine and Ti-embedded stanene were investigated. We found that after the adsorption of transition metal on stanene, the charge densities were remarkably accumulated on the embedded metal site. The most stable adsorption geometry, adsorption energies, charge density differences, charge transfer and electronic properties were thoroughly discussed. The results suggest that the Ti-embedded stanene can react with gas molecules more effectively as compared to the pristine one. All the studied gas molecules were strongly chemisorbed on the Ti-embedded stanene monolayer, whereas, on the pristine monolayer, these gas molecules show a weak physisorption. The considerable overlaps between the PDOS profiles of the Ti atom and different atoms of gas molecules indicate the formation of covalent bond between them. Our adsorption energy calculations indicate that the gas molecule interaction with Ti-embedded system gives rise to the most stable configuration as compared with that on the pristine stanene. Besides, the analysis of the charge difference plots represents the accumulation of charge densities on the adsorbed gas molecules. Our results thus suggest superior electronic properties for Ti-embedded stanene monolayers.

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References

  1. 1.

    Novoselov K, Geim AK, Morozov S, Jiang D, Katsnelson M, Grigorieva I, Dubonos S, Firsov A (2005) Two-dimensional gas of massless Dirac fermions in graphene. Nature 438:197–200

  2. 2.

    Drummond N, Zolyomi V, Fal’Ko V (2012) Electrically tunable band gap in silicene. Phys Rev B 85:075423

  3. 3.

    Hu W, Xia N, Wu X, Li Z, Yang J (2014) Silicene as a highly sensitive molecule sensor for NH3, NO and NO2. Phys Chem Chem Phys 16:6957–6962

  4. 4.

    Hu W, Wu X, Li Z, Yang J (2013) Helium separation via porous silicene based ultimate membrane. Nanoscale 5:9062–9066

  5. 5.

    Xia W, Hu W, Li Z, Yang J (2014) A first-principles study of gas adsorption on germanene. Phys Chem Chem Phys 16:22495–22498

  6. 6.

    Kaloni TP (2014) Tuning the structural, electronic, and magnetic properties of germanene by the adsorption of 3d transition metal atoms. J Phys Chem C 118:25200–25208

  7. 7.

    Zhao M, Zhang X, Li L (2015) Strain-driven band inversion and topological aspects in antimonene. Sci Rep 5:16108

  8. 8.

    Aktürk OÜ, Aktürk E, Ciraci S (2016) Effects of adatoms and physisorbed molecules on the physical properties of antimonene. Phys Rev B 93:035450

  9. 9.

    Elias AL, Perea-López N, Castro-Beltrán A, Berkdemir A, Lv R, Feng S, Long AD, Hayashi T, Kim YA, Endo M (2013) Controlled synthesis and transfer of large-area WS2 sheets: from single layer to few layers. ACS Nano 7:5235–5242

  10. 10.

    Chu L, Schmidt H, Pu J, Wang S, Özyilmaz B, Takenobu T, Eda G (2014) Charge transport in ion-gated mono-, bi-, and trilayer MoS2 field effect transistors. Sci Rep 4:7293

  11. 11.

    Cahangirov S, Topsakal M, Akturk E, Sahin H, Ciraci S (2009) Phys Rev Lett 102:236804

  12. 12.

    Feng BJ, Ding ZJ, Meng S, Yao YG, He XY, Cheng P, Chen L, Wu KH (2012) Nano Lett 2:3507

  13. 13.

    Li LF, Lu SZ, Pan JB (2014) Adv Mater 26:4820

  14. 14.

    Fleurence A, Friedlein R, Ozaki T, Kawai H, Wang Y, Yamada-Takamura Y (2012) Phys Rev Lett 108:245501

  15. 15.

    Meng L, Wang Y, Zhang L, Du S, Wu R, Li L, Zhang Y, Li G, Zhou H, Hofer WA, Gao H (2013) Nano Lett 13:685

  16. 16.

    Zhu F-F, Chen W-J, Xu Y, Gao C-L, Guan D-D, Liu C-H, Qian D, Zhang S-C, Jia J-F (2015) Nat Mater 14:1020–1025

  17. 17.

    Gao J, Zhang G, Zhang Y-W (2016) Sci Rep 6:29107

  18. 18.

    Shaidu Y, Akin-Ojo O (2015) First principles predictions of superconductivity in doped stanene. Chem Phys Lipids 44:149–173

  19. 19.

    Zhao S, Xue J, Kang W (2014) Gas adsorption on MoS2 monolayer from first-principles calculations. Chem Phys Lett 595–596:35–42

  20. 20.

    Berashevich J, Chakraborty T (2009) Tunable band gap and magnetic ordering by adsorption of molecules on graphene. Phys Rev B 80:033404

  21. 21.

    Valencia H, Gil A, Frapper G (2010) Trends in the adsorption of 3d transition metal atoms onto graphene and nanotube surfaces: a DFT study and molecular orbital analysis. J Phys Chem C 114:14141–14153

  22. 22.

    Le HM, Hirao H, Kawazoe Y, Nguyen-Manh D (2014) Nanostructures of C60-metal-graphene (metal = Ti, Cr, Mn, Fe, or Ni): a spin-polarized density functional theory study. J Phys Chem C 118:21057–21065

  23. 23.

    Leenaerts O, Partoens B, Peeters F (2008) Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study. Phys Rev B 77(12):125416

  24. 24.

    Schedin F, Geim AK, Morozov SV, Hill EW, Blake P, Katsnelson MI et al (2007) Detection of individual gas molecules adsorbed on graphene. Nat Mater 6(9):652–655

  25. 25.

    Perkins FK, Friedman AL, Cobas E, Campbell P, Jernigan G, Jonker BT (2013) Chemical vapor sensing with monolayer MoS2. Nano Lett 3(2):668–673

  26. 26.

    Kou L, Frauenheim T, Chen C (2014) Phosphorene as a superior gas sensor: selective adsorption and distinct I–V response. J Phys Chem Lett 5(15):2675–2681

  27. 27.

    Cai Y, Ke Q, Zhang G, Zhang YW (2015) Energetics, charge transfer, and magnetism of small molecules physisorbed on phosphorene. J Phys Chem C 119(6):3102–3110

  28. 28.

    Radisavljevic B, Radenovic A, Brivio J, Giacometti IV, Kis A (2011) Single-layer MoS2 transistors. Nat Nanotechnol 6(3):147–150

  29. 29.

    Prasongkit J, Amorim RG, Chakraborty S, Ahuja R, Scheicher RH, Amornkitbamrung V (2015) Highly sensitive and selective gas detection based on silicene. J Phys Chem C 119:16934–16940

  30. 30.

    Garg P, Choudhuri I, Pathak B (2017) Stanene based gas sensors: effect of spin-orbit coupling. Phys Chem Chem Phys 19:31325–31334

  31. 31.

    Chen X, Tan C, Yang Q, Meng R, Liang Q, Cai M, Zhang S, Jiang J (2016) Ab initio study of the adsorption of small molecules on stanene. J Phys Chem C 120(26):13987–13994

  32. 32.

    Zhou M, Lu YH, Cai YQ, Zhang C, Feng YP (2011) Adsorption of gas molecules on transition metal embedded graphene: a search for high-performance graphene-based catalysts and gas sensors. Nanotechnology 22:385502

  33. 33.

    Abbasi A (2019) Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study. RSC Adv 9:16069–16082

  34. 34.

    Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864

  35. 35.

    Kohn W, Sham L (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:A1133

  36. 36.

    Soler JM, Artacho E, Gale JD, Garca A, Junquera J, Ordejn P, Snchez-Portal D (2002) The SIESTA method for ab initio order-N materials simulation. J Phys Condens Matter 14:2745–2779

  37. 37.

    Perdew JP, Burke K, Ernzerhof M (1981) Generalized gradient approximation made simple. Phys Rev Lett 78:1396

  38. 38.

    Koklj A (2003) Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale. Comput Mater Sci 28:155–168

  39. 39.

    Troullier N, Martins J (1991) Efficient pseudopotentials for plane-wave calculations. Phys Rev B 43:1993–2006

  40. 40.

    Monkhorst HJ, Pack JD (1976) Phys Rev B 13:5188

  41. 41.

    Momma K, Izumi F (2011) VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J Appl Crystallogr 44:1272–1276

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Acknowledgements

This work was funded by the National Natural Science Foundation of China (21601142).

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Correspondence to Yun Xiong or Amirali Abbasi.

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Zhou, J., Liu, D., Wu, F. et al. A DFT study on the possibility of embedding a single Ti atom into the perfect stanene monolayer as a highly efficient gas sensor. Theor Chem Acc 139, 46 (2020). https://doi.org/10.1007/s00214-020-2559-2

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Keywords

  • DFT
  • Ti-embedded stanene
  • Band structure
  • Gas molecules
  • Adsorption