Mechanical and fracture behaviour of hydroxyl functionalized h-BN nanosheets

  • Bharat Bhushan Sharma
  • Avinash ParasharEmail author
Chemical routes to materials


Hydroxyl functionalized h-BN nanosheets (BNNS) are potential applicant for reinforcing polymer-based nanocomposites and developing nanomembranes for ion separation. So far, the literature is almost mute on the mechanical and fracture behaviour of hydroxyl functionalized BNNS. In this article, molecular dynamics-based simulations were performed to investigate the effect of different hydroxyl regimes on the fracture and mechanical behaviour of BNNS. Reactive force field based interatomic potential was used to capture the atomistic interaction in pristine and hydroxyl functionalized BNNS. In order to capture the dynamics of mechanical and fracture behaviour of hydroxyl functionalized BNNS, three different configurations were designed; fully functionalized, –hydroxyl group was attached to both B and N atoms, whereas in partial, it was attached either to B or N atoms. It was concluded from the simulations that edge and crack edge atom passivation with hydroxyl group have positive effect on the mechanical and fracture behaviour of BNNS, whereas the covering of nanosheet with functional group proved to have detrimental effects on the properties of BNNS. Results presented in this research article will help in exploring the full potential of hydroxyl functionalized BNNS in various applications such as nanocomposite, drug delivery, etc.



Authors appreciatively acknowledge the financial support received from the Council of Scientific and Industrial Research (Grant No. CSR-1251-MID), India.


  1. 1.
    Corso M, Auwärter W, Muntwiler M, Tamai A, Greber T, Osterwalder J (2004) Boron nitride nanomesh. Science 303:217–220CrossRefGoogle Scholar
  2. 2.
    Chopra NG, Luyken RJ, Cherrey K, Crespi VH, Cohen ML, Louie SG, Zettl A (1995) Boron nitride nanotubes. Science 269:966–967CrossRefGoogle Scholar
  3. 3.
    Mortazavi B, Pereira LFC, Jiang JW, Rabczuk T (2015) Modelling heat conduction in polycrystalline hexagonal boron-nitride films. Sci Rep 5:1–11CrossRefGoogle Scholar
  4. 4.
    Sharma BB, Parashar A (2019) A review on thermo-mechanical properties of bi-crystalline and polycrystalline 2D nanomaterials. Crit Rev Solid State Mater Sci.
  5. 5.
    Verma A, Parashar A (2018) Molecular dynamics based simulations to study failure morphology of hydroxyl and epoxide functionalised graphene. Comput Mater Sci 143:15–26CrossRefGoogle Scholar
  6. 6.
    Parashar A, Mertiny P (2012) Multiscale model to investigate the effect of graphene on the fracture characteristics of graphene/polymer nanocomposites. Nanoscale Res Lett 7:1–8CrossRefGoogle Scholar
  7. 7.
    Sharma SS, Sharma BB, Parashar A (2019) Defect formation dynamics in dry and water submerged graphene nanosheets. Mater Res Express 6:075063CrossRefGoogle Scholar
  8. 8.
    Parashar A, Mertiny P (2013) Multiscale model to study of fracture toughening in graphene/polymer nanocomposite. Int J Fract 179:221–228CrossRefGoogle Scholar
  9. 9.
    Watanabe K, Taniguchi T, Kanda H (2004) Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal. Nat Mater 3:404–409CrossRefGoogle Scholar
  10. 10.
    Sharma BB, Parashar A (2019) Atomistic simulations to study the effect of grain boundaries and hydrogen functionalization on the fracture toughness of bi-crystalline h-BN nanosheets. Phys Chem Chem Phys 21:13116–13125CrossRefGoogle Scholar
  11. 11.
    Chen X, Wu P, Rousseas M, Okawa D, Gartner Z (2009) Boron nitride nanotubes are noncytotoxic and can be functionalized for interaction with proteins and cells. J Am Chem Soc 131:890–891CrossRefGoogle Scholar
  12. 12.
    Zhi C, Bando Y, Tang C, Golberg D (2010) Boron nitride nanotubes. Mater Sci Eng R Rep 70:92–111CrossRefGoogle Scholar
  13. 13.
    Lin Z, Liu Y, Raghavan S, Moon KS, Sitaraman SK, Wong CP (2013) Magnetic alignment of hexagonal boron nitride platelets in polymer matrix: toward high performance anisotropic polymer composites for electronic encapsulation. ACS Appl Mater Interfaces 5:7633–7640CrossRefGoogle Scholar
  14. 14.
    Chaurasia A, Verma A, Parashar A, Mulik RS (2019) Experimental and computational studies to analyze the effect of h-BN nanosheets on mechanical behavior of h-BN/polyethylene nanocomposites. J Phys Chem C 123:20059–20070CrossRefGoogle Scholar
  15. 15.
    Roosta S, Nikkhah SJ, Sabzali M, Hashemianzadeh SM (2016) Molecular dynamics simulation study of boron-nitride nanotubes as a drug carrier: from encapsulation to releasing. RSC Adv 6:9344–9351CrossRefGoogle Scholar
  16. 16.
    Ghorbanzadeh Ahangari M (2015) Modeling of the interaction between polypropylene and monolayer sheets: a quantum mechanical study. RSC Adv 5:80779–80785CrossRefGoogle Scholar
  17. 17.
    Sharma BB, Parashar A (2019) Atomistic simulations to study the effect of water molecules on the mechanical behavior of functionalized and non-functionalized boron nitride nanosheets. Comput Mater Sci 169:109092CrossRefGoogle Scholar
  18. 18.
    Lei W, Portehault D, Liu D, Qin S, Chen Y (2013) Porous boron nitride nanosheets for effective water cleaning. Nat Commun 4:1777CrossRefGoogle Scholar
  19. 19.
    Kong D, Zhang D, Guo H, Zhao J, Wang Z, Hu H, Xu J, Fu C (2019) Functionalized boron nitride nanosheets/poly(l-lactide) nanocomposites and their crystallization. Behav Polym (Basel) 11:440CrossRefGoogle Scholar
  20. 20.
    Sainsbury T, Satti A, May P, Wang Z, McGovern I, Gun’ko YK, Coleman J (2012) Oxygen radical functionalization of boron nitride nanosheets. J Am Chem Soc 134:18758–18771CrossRefGoogle Scholar
  21. 21.
    Weng Q, Wang B, Wang X, Hanagata N, Li X, Liu D, Wang X, Jiang X, Bando Y, Golberg D (2014) Highly water-soluble, porous, and biocompatible boron nitrides for anticancer drug delivery. ACS Nano 8:6123–6130CrossRefGoogle Scholar
  22. 22.
    Bhattacharya A, Bhattacharya S, Das GP (2012) Band gap engineering by functionalization of BN sheet. Phys Rev B Condens Matter Mater Phys 85:1–9CrossRefGoogle Scholar
  23. 23.
    Kumar R, Mertiny P, Parashar A (2016) Effects of different hydrogenation regimes on mechanical properties of h-BN: a reactive force field study. J Phys Chem C 120:21932–21938CrossRefGoogle Scholar
  24. 24.
    Zhao Y, Wu X, Yang J, Zeng XC (2012) Oxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study. Phys Chem Chem Phys 14:5545–5550CrossRefGoogle Scholar
  25. 25.
    Li J, Zhou G, Chen Y, Gu B-L, Duan WH (2009) Magnetism of C adatoms on BN nanostuctures: implications for functional nanodevices. J Am Chem Soc 131:1796–1801CrossRefGoogle Scholar
  26. 26.
    Tang Q, Zhou Z, Chen Z (2011) Molecular charge transfer: a simple and effective route to engineer the band structures of BN nanosheets and nanoribbons. J Phys Chem C 115:18531–18537CrossRefGoogle Scholar
  27. 27.
    Cui Z, Oyer AJ, Glover AJ, Schniepp HC, Adamson DH (2014) Large scale thermal exfoliation and functionalization of boron nitride. Small 10:2352–2355CrossRefGoogle Scholar
  28. 28.
    Pakdel A, Bando Y, Golberg D (2014) Plasma-assisted interface engineering of boron nitride nanostructure films. ACS Nano 8:10631–10639CrossRefGoogle Scholar
  29. 29.
    Lee D, Lee B, Park KH, Ryu HJ, Jeon S, Hong SH (2015) Scalable exfoliation process for highly soluble boron nitride nanoplatelets by hydroxide-assisted ball milling. Nano Lett 15:1238–1244CrossRefGoogle Scholar
  30. 30.
    Xiao F, Naficy S, Casillas G, Khan MH, Katkus T, Jiang L, Liu H, Li H, Huang Z (2015) Edge-hydroxylated boron nitride nanosheets as an effective additive to improve the thermal response of hydrogels. Adv Mater 27:7196–7203CrossRefGoogle Scholar
  31. 31.
    Wang HM, Liu YJ, Wang HX, Zhao JX, Cai QH, Wang XZ (2013) Stability and properties of the two-dimensional hexagonal boron nitride monolayer functionalized by hydroxyl (OH) radicals: a theoretical study. J Mol Model 19:5143–5152CrossRefGoogle Scholar
  32. 32.
    Yang N, Zeng X, Lu J, Sun R, Wong CP (2018) Effect of chemical functionalization on the thermal conductivity of 2D hexagonal boron nitride. Appl Phys Lett 113:171904CrossRefGoogle Scholar
  33. 33.
    Paupitz R, Junkermeier CE, van Duin ACT, Branicio PS (2014) Fullerenes generated from porous structures. Phys Chem Chem Phys 16:25515–25522CrossRefGoogle Scholar
  34. 34.
    Dewapriya MAN, Rajapakse RKND, Phani AS (2014) Atomistic and continuum modelling of temperature-dependent fracture of graphene. Int J Fract 187:199–212CrossRefGoogle Scholar
  35. 35.
    Wei X, Xiao S, Li F, Tang D, Chen Q, Bando Y (2015) Comparative fracture toughness of multilayer graphenes and boronitrenes. Nano Lett 151:689–694CrossRefGoogle Scholar
  36. 36.
    Mortazavi B, Re Y (2012) Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations. Physica E 44:1846–1852CrossRefGoogle Scholar
  37. 37.
    Sharma SS, Sharma BB, Parashar A (2019) Mechanical and fracture behavior of water submerged graphene. J Appl Phys 125:215107CrossRefGoogle Scholar

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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Mechanical and Industrial EngineeringIndian Institute of TechnologyRoorkeeIndia

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