Advertisement

Analysis of Chemical Activity of Bismuthene in the Presence of Environment Gas Molecules by Means of Ab Initio Calculations

  • Salavat Khadiullin
  • Artur Davletshin
  • Kun Zhou
  • Elena KorznikovaEmail author
Conference paper
  • 50 Downloads
Part of the The Minerals, Metals & Materials Series book series (MMMS)

Abstract

Recent activity in the investigation of new materials with reduced dimensionality resulted in the emergence of interest to two‐dimensional (2D) monoelemental structures, such as monolayer phosphorus, arsenic, antimony, and bismuth, is known as 2D pnictogens. In some cases, these materials can outperform and/or complement graphene and graphene based materials. Being the last element in group VA, bismuthene has gained substantial interest due to its outstanding electronic and mechanical properties combined with high stability in air. The large surface area of bismuthene due to its corrugated 2D structure dictates the importance of the study of its interaction with environmental gas molecules. Current work presents an investigation of chemical activity and fine structure features of bismuthene when interacting with a number of common environmental gas molecules.

Keywords

2D pnictogens Bismuthene Density functional theory Absorption Electronic structure Gas molecules 

Notes

Acknowledgements

E. A. Korznikova thanks the Russian Foundation for Basic Research, grant No. 18-32-20158 mol_a_ved. The work was partly supported by the State Assignment No. AAAA-A17-117041310220-8 of IMSP RAS.

References

  1. 1.
    Geim AK, Novoselov KS (2007) The rise of graphene. Nat Mater 6:183.  https://doi.org/10.1038/nmat1849
  2. 2.
    Korznikova EA, Bachurin DV, Fomin SY, Chetverikov AP, Dmitriev SV (2017) Instability of vibrational modes in hexagonal lattice. Euro Phys J B 90:23.  https://doi.org/10.1140/epjb/e2016-70595-2CrossRefGoogle Scholar
  3. 3.
    Barani E, Korznikova EA, Chetverikov AP, Zhou K, Dmitriev SV (2017) Gap discrete breathers in strained boron nitride. Phys Lett A 381:3553–3557.  https://doi.org/10.1016/j.physleta.2017.08.057CrossRefGoogle Scholar
  4. 4.
    Korznikova EA, Shcherbinin SA, Ryabov DS, Chechin GM, Ekomasov EG, Barani E, Zhou K, Dmitriev SV (2019) Delocalized nonlinear vibrational modes in graphene: second harmonic generation and negative pressure. Physica Status Solidi (b) 256:1800061.  https://doi.org/10.1002/pssb.201800061
  5. 5.
    Dmitriev S, Korznikova E, Bokij D, Zhou K (2016) Auxeticity from nonlinear vibrational modes. Physica Status Solidi (b) 253:1310–1317.  https://doi.org/10.1002/pssb.201600086CrossRefGoogle Scholar
  6. 6.
    Nicoletti D, Cavalleri A (2016) Nonlinear light–matter interaction at terahertz frequencies. Adv Opt Photon 8:401.  https://doi.org/10.1364/AOP.8.000401CrossRefGoogle Scholar
  7. 7.
    Liu B, Bai L, Korznikova EA, Dmitriev SV, Law AW-K, Zhou K (2017) Thermal conductivity and tensile response of phosphorene nanosheets with vacancy defects. J Phys Chem C 121:13876–13887CrossRefGoogle Scholar
  8. 8.
    Xu X, Chen J, Li B (2016) Phonon thermal conduction in novel 2D materials. J Phys Condens Matter 28:483001.  https://doi.org/10.1088/0953-8984/28/48/483001
  9. 9.
    Li X, Maute K, Dunn ML, Yang R (2010) Strain effects on the thermal conductivity of nanostructures. Phys Rev B 81.  https://doi.org/10.1103/physrevb.81.245318
  10. 10.
    Gusmão R, Sofer Z, Bouša D, Pumera M (2017) Pnictogen (As, Sb, Bi) nanosheets for electrochemical applications are produced by shear exfoliation using kitchen blenders. Angew Chem Int Ed 56:14417–14422.  https://doi.org/10.1002/anie.201706389CrossRefGoogle Scholar
  11. 11.
    Kistanov AA, Khadiullin SK, Zhou K, Dmitriev SV, Korznikova EA (2019) Environmental stability of bismuthene: oxidation mechanism and structural stability of 2D pnictogens. J Mater Chem C 7:9195–9202.  https://doi.org/10.1039/C9TC03219CCrossRefGoogle Scholar
  12. 12.
    Kistanov AA, Khadiullin SK, Dmitriev SV, Korznikova EA (2019) A first-principles study on the adsorption of small molecules on arsenene: comparison of oxidation kinetics in arsenene, antimonene, phosphorene, and InSe. Chem Phys Chem 20:575–580.  https://doi.org/10.1002/cphc.201801070CrossRefGoogle Scholar
  13. 13.
    Kistanov A, Khadiullin SK, Dmitriev S, Korznikova E (2019) Adsorption of common transition metal atoms on arsenene: a first-principles study. Russ J Phys Chem A 93:1088–1092.  https://doi.org/10.1134/S0036024419060153CrossRefGoogle Scholar
  14. 14.
    Kistanov AA, Khadiullin SK, Dmitriev SV, Korznikova EA (2019) Effect of oxygen doping on the stability and band structure of borophene nanoribbons. Chem Phys Lett 728:53–56.  https://doi.org/10.1016/j.cplett.2019.04.080CrossRefGoogle Scholar
  15. 15.
    Davletshin AR, Ustiuzhanina SV, Kistanov AA, Saadatmand D, Dmitriev SV, Zhou K, Korznikova EA (2018) Electronic structure of graphene- and BN-supported phosphorene. Phys B 534:63–67.  https://doi.org/10.1016/j.physb.2018.01.039CrossRefGoogle Scholar
  16. 16.
    Yang W-H, Lu W-C, Li S-D, Xue X-Y, Zang Q-J, Ho KM, Wang CZ (2019) Novel superconducting structures of BH 2 under high pressure. Phys Chem Chem Phys 21:5466–5473.  https://doi.org/10.1039/C9CP00310JCrossRefGoogle Scholar
  17. 17.
    Boukhvalov DW, Katsnelson MI (2009) Enhancement of chemical activity in corrugated graphene. J Phys Chem C 113:14176–14178.  https://doi.org/10.1021/jp905702eCrossRefGoogle Scholar
  18. 18.
    Babicheva R, Dmitriev S, Korznikova E, Zhou K (2019) Mechanical properties of two-dimensional sp 2-carbon nanomaterials. J Exp Theor Phys 129:66–71CrossRefGoogle Scholar
  19. 19.
    Evazzade I, Lobzenko IP, Saadatmand D, Korznikova EA, Zhou K, Liu B, Dmitriev SV (2018) Graphene nanoribbon as an elastic damper. Nanotechnology 29:215704CrossRefGoogle Scholar
  20. 20.
    Ma T, Li B, Chang T (2011) Chirality- and curvature-dependent bending stiffness of single layer graphene. Appl Phys Lett 99:201901.  https://doi.org/10.1063/1.3660739CrossRefGoogle Scholar
  21. 21.
    Miró P, Audiffred M, Heine T (2014) An Atlas of two-dimensional materials. Chem Soc Rev 43:6537–6554.  https://doi.org/10.1039/C4CS00102HCrossRefGoogle Scholar
  22. 22.
    Wang QH, Kalantar-Zadeh K, Kis A, Coleman JN, Strano MS (2012) Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat Nanotechnol 7:699–712.  https://doi.org/10.1038/nnano.2012.193CrossRefGoogle Scholar
  23. 23.
    Carvalho A, Wang M, Zhu X, Rodin AS, Su H, Castro Neto AH. (2016) Phosphorene: from theory to applications. Nat Rev Mater 1.  https://doi.org/10.1038/natrevmats.2016.61
  24. 24.
    Ersan F, Kecik D, Özçelik VO, Kadioglu Y, Aktürk OÜ, Durgun E, Aktürk E, Ciraci S (2019) Two-dimensional pnictogens: a review of recent progresses and future research directions. Appl Phys Rev 6:021308.  https://doi.org/10.1063/1.5074087CrossRefGoogle Scholar
  25. 25.
    Zhang S, Xie M, Li F, Yan Z, Li Y, Kan E, Liu W, Chen Z, Zeng H (2016) Semiconducting group 15 monolayers: a broad range of band gaps and high carrier mobilities. Angew Chem Int Ed 55:1666–1669.  https://doi.org/10.1002/anie.201507568CrossRefGoogle Scholar
  26. 26.
    Liu H, Neal AT, Zhu Z, Luo Z, Xu X, Tománek D, Ye PD (2014) Phosphorene: an unexplored 2D semiconductor with a high hole mobility. ACS Nano 8:4033–4041.  https://doi.org/10.1021/nn501226zCrossRefGoogle Scholar
  27. 27.
    Yang Q-Q et al (2018) 2D bismuthene fabricated via acid-intercalated exfoliation showing strong nonlinear near-infrared responses for mode-locking lasers. Nanoscale 10:21106–21115.  https://doi.org/10.1039/C8NR06797JCrossRefGoogle Scholar
  28. 28.
    Guo S-X, Zhang Y, Zhang X, Easton CD, MacFarlane DR, Zhang J (2019) Phosphomolybdic acid-assisted growth of ultrathin bismuth nanosheets for enhanced electrocatalytic reduction of CO2 to formate. Chemsuschem 12:1091–1100.  https://doi.org/10.1002/cssc.201802409CrossRefGoogle Scholar
  29. 29.
    Huang H et al (2018) Two-dimensional bismuth nanosheets as prospective photo-detector with tunable optoelectronic performance. Nanotechnology 29:235201.  https://doi.org/10.1088/1361-6528/aab6eeCrossRefGoogle Scholar
  30. 30.
    Escobar-Alarcón L, Velarde Granados E, Solís-Casados DA, Olea-Mejía O, Espinosa-Pesqueira M, Haro-Poniatowski E (2016) Preparation of bismuth-based nanosheets by ultrasound-assisted liquid laser ablation. Appl Phys A 122.  https://doi.org/10.1007/s00339-016-9992-z
  31. 31.
    Yang H et al (2018) Selective CO2 reduction on 2D mesoporous Bi nanosheets. Adv Energy Mater 8:1801536.  https://doi.org/10.1002/aenm.201801536CrossRefGoogle Scholar
  32. 32.
    Garg P, Choudhuri I, Pathak B (2017) Stanene based gas sensors: effect of spin–orbit coupling. Phys Chem Chem Phys 19:31325–31334.  https://doi.org/10.1039/C7CP06133ACrossRefGoogle Scholar
  33. 33.
    Pan W, Qi N, Zhao B, Chang S, Ye S, Chen Z (2019) Gas sensing properties of buckled bismuthene predicted by first-principles calculations. Phys Chem Chem Phys 21:11455–11463.  https://doi.org/10.1039/C9CP01174ACrossRefGoogle Scholar
  34. 34.
    Mayorga-Martinez CC, Gusmão R, Sofer Z, Pumera M (2019) Pnictogen-based enzymatic phenol biosensors: phosphorene, arsenene, antimonene, and bismuthene. Angew Chem Int Ed 58:134–138.  https://doi.org/10.1002/anie.201808846CrossRefGoogle Scholar
  35. 35.
    Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab-initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186.  https://doi.org/10.1103/PhysRevB.54.11169CrossRefGoogle Scholar
  36. 36.
    Krukau AV, Vydrov OA, Izmaylov AF, Scuseria GE (2006) Influence of the exchange screening parameter on the performance of screened hybrid functionals. J Chem Phys 125:224106.  https://doi.org/10.1063/1.2404663CrossRefGoogle Scholar
  37. 37.
    Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–3100.  https://doi.org/10.1103/PhysRevA.38.3098CrossRefGoogle Scholar

Copyright information

© The Minerals, Metals & Materials Society 2020

Authors and Affiliations

  • Salavat Khadiullin
    • 1
  • Artur Davletshin
    • 2
  • Kun Zhou
    • 3
  • Elena Korznikova
    • 4
    Email author
  1. 1.Ufa State Aviation Technical UniversityUfaRussia
  2. 2.Department of Petroleum and Geosystems EngineeringThe University of Texas at AustinAustinUSA
  3. 3.School of Mechanical and Aerospace EngineeringNanyang Technological University, SingaporeNanyang AveSingapore
  4. 4.Institute for Metals Superplasticity Problems, Russian Academy of SciencesUfaRussia

Personalised recommendations