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Designing a sensor based on a π-conjugated 6-membered boron ring and its properties

Zihan Zhang1, Rajeev Ahuja1,2, and Wei Luo1,*

  • *Contact author: wei.luo@physics.uu.se
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Phys. Rev. Materials 9, 064002 – Published 11 June, 2025

DOI: https://doi.org/10.1103/y1wh-fjp3

Abstract

Planar π-conjugated borides not only attract fundamental interests in bonding chemistry, but also offers wide-ranging applications in catalysis, bioimaging, and biosensing. To stabilize π-conjugated B6 rings without out-of-plane bonding, we propose a design strategy that involves inserting low-compressible CN3 triangles into tessellation of B6 rings to create planar borides. Based on this concept, we designed the planar hypercoordinate boride ScCN3B6, which features the planar structure and represents a theoretically predicted π-conjugated B6 ring. The molecular dynamics simulations suggested that B6 rings in ScCN3B6 remain intact at a high temperature of 1500 K. The metal adsorption energy of B6 rings in ScCN3B6 is comparable to borophene, and superior to that of graphene and two-dimensional hexagonal boron nitride. As a result, the designed ScCN3B6 demonstrates both high stability and chemical activity attributed to CN3 triangles and B6 rings, respectively. Consequently, the designed ScCN3B6 could serve as a potential sensor for biomolecules. Moreover, the planar ninefold hypercoordinate Sc weakly bonds to the N3B6 wheel, drives a flat band of the dz2 orbital, suggesting that flat band can be generated by splitting of dz2 orbital in planar hypercoordinate crystal field.

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References (42)

  1. K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov, Electric field effect in atomically thin carbon films, Science 306, 666 (2004).
  2. M. H. Khan, H. K. Liu, X. Sun, Y. Yamauchi, Y. Bando, D. Golberg, and Z. Huang, Few-atomic-layered hexagonal boron nitride: CVD growth, characterization, and applications, Mater. Today 20, 611 (2017).
  3. B. Feng et al., Experimental realization of two-dimensional boron sheets, Nat. Chem. 8, 563 (2016).
  4. Y. Cao, V. Fatemi, S. Fang, K. Watanabe, T. Taniguchi, E. Kaxiras, and P. Jarillo-Herrero, Unconventional superconductivity in magic-angle graphene superlattices, Nature (London) 556, 43 (2018).
  5. K. Xia, X. Yu, C. Ding, Q. Lu, Z. Zhang, and J. Sun, Superconductivity in monolayer carbon allotropes with high thermal stability, Nano Lett. 24, 11865 (2024).
  6. M. Hirai, N. Tanaka, M. Sakai, and S. Yamaguchi, Structurally constrained boron-, nitrogen-, silicon-, and phosphorus-centered polycyclic π-conjugated systems, Chem. Rev. 119, 8291 (2019).
  7. L. Qiu, X. Zhang, X. Kong, I. Mitchell, T. Yan, S. Y. Kim, B. I. Yakobson, and F. Ding, Theory of sigma bond resonance in flat boron materials, Nat. Commun. 14, 1804 (2023).
  8. K. Ota and R. Kinjo, Zero-valent species of group 13–15 elements, Chem. 8, 340 (2022).
  9. S. Kar, S. Bairagi, G. Joshi, E. D. Jemmis, H.-J. Himmel, and S. Ghosh, Small ring molecules comprising 3–6 boron atoms: An account on synthesis, structure, and orbital engineering, Acc. Chem. Res. 57, 2901 (2024).
  10. S. Kar, S. Bairagi, A. Haridas, G. Joshi, E. D. Jemmis, and S. Ghosh, Hexagonal planar [B6H6] within a [B6H12] borate complex: Structure and bonding of [(Cp*Ti)2(μ−η6:η6−B6H6)(μ−H)6], Angew. Chem. Int. Ed. 61, e202208293 (2022).
  11. V. G. Nair, M. Birowska, D. Bury, M. Jakubczak, A. Rosenkranz, and A. M. Jastrzębska, 2D MBenes: A novel member in the flatland, Adv. Mater. 34, 2108840 (2022).
  12. T. Heine and G. Merino, What is the maximum coordination number in a planar structure? Angew. Chem. Int. Ed. 51, 4275 (2012).
  13. T. R. Galeev, C. Romanescu, W.-L. Li, L.-S. Wang, and A. I. Boldyrev, Observation of the highest coordination number in planar species: Decacoordinated Ta©B10− and Nb© anions, Angew. Chem. Int. Ed. 51, 2101 (2012).
  14. C. Zhu, H. Chen, C. Wang, M. Zhang, Y. Geng, Q. Li, and Z. Su, All boron atoms in a ScB12 monolayer contribute to the hydrogen evolution reaction, J. Phys. Chem. C 124, 23221 (2020).
  15. X. Qu et al., Particle swarm predictions of a SrB8 monolayer with 12-fold metal coordination, J. Am. Chem. Soc. 144, 11120 (2022).
  16. J. Xing, B. Zhao, X. Qu, X. Jiang, and J. Zhao, Huge perpendicular magnetic anisotropy in a 12-fold planar hypercoordinate W@B12(NCCN)3 monolayer, Appl. Phys. Lett. 122, 231901 (2023).
  17. S. Wang, K. Shi, J. Li, J. Lyu, and F. Li, First-principles explorations on 2D transition metal diborides featuring inverse sandwich structures and their gas sensing properties, J. Phys. D 57, 425301 (2024).
  18. Y. Chang, J. Liu, H. Liu, Y.-W. Zhang, J. Gao, and J. Zhao, Robust sandwiched B/TM/B structures by metal intercalating into bilayer borophene leading to excellent hydrogen evolution reaction, Adv. Energy Mater. 13, 2301331 (2023).
  19. V. T. Phong and E. J. Mele, Quantum geometric oscillations in two-dimensional flat-band solids, Phys. Rev. Lett. 130, 266601 (2023).
  20. J.-X. Yin, B. Lian, and M. Z. Hasan, Topological kagome magnets and superconductors, Nature (London) 612, 647 (2022).
  21. Y. Cao et al., Correlated insulator behaviour at half-filling in magic-angle graphene superlattices, Nature (London) 556, 80 (2018).
  22. J. Li, L. Wang, J. Liu, R. Li, Z. Zhang, and X.-Q. Chen, Topological phonons in graphene, Phys. Rev. B 101, 081403(R) (2020).
  23. Z. Zeng et al., Preservation of high-pressure volatiles in nanostructured diamond capsules, Nature (London) 608, 513 (2022).
  24. D. Laniel et al., Synthesis of ultra-incompressible and recoverable carbon nitrides featuring CN4 tetrahedra, Adv. Mater. 36, 2308030 (2024).
  25. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996).
  26. J. P. Perdew, K. Burke, and Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B 54, 16533 (1996).
  27. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  28. G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999).
  29. R. Dronskowski and P. E. Bloechl, Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations, J. Phys. Chem. 97, 8617 (1993).
  30. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. 132, 154104 (2010).
  31. A. Togo, L. Chaput, T. Tadano, and I. Tanaka, Implementation strategies in phonopy and phono3py, J. Phys.: Condens. Matter 35, 353001 (2023).
  32. P. Giannozzi et al., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  33. D. R. Hamann, Optimized norm-conserving Vanderbilt pseudopotentials, Phys. Rev. B 88, 085117 (2013).
  34. A. Y. Liu and M. L. Cohen, Prediction of new low compressibility solids, Science 245, 841 (1989).
  35. P. V. Silva, M. Fadel, A. G. Souza Filho, V. Meunier, and E. C. Girão, Tripentaphenes: two-dimensional acepentalene-based nanocarbon allotropes, Phys. Chem. Chem. Phys. 22, 23195 (2020).
  36. T. Lendvai, T. Friedl, H. Butenschön, T. Clark, and A. de Meijere, Dihydroacepentalenediide, the dianion of acepentalene, Angew. Chem. Int. Ed. 25, 719 (1986).
  37. B. Song and L.-M. Yang, Two-dimensional hypercoordinate chemistry: Challenges and prospects, WIREs Comput. Mol. Sci. 14, e1699 (2024).
  38. See Supplemental Material at http://link.aps.org/supplemental/10.1103/y1wh-fjp3 for crystal parameters, unit cell together with the Brillouin zone, electronic and phononic structures of monolayered ScCN3B6 in space group P-6m2. And phonon structures of YCN3B6 and LaCN3B6.
  39. E. Cadelano, P. L. Palla, S. Giordano, and L. Colombo, Elastic properties of hydrogenated graphene, Phys. Rev. B 82, 235414 (2010).
  40. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, England, 1996).
  41. H. Sun, P. Agrawal, and C. V. Singh, A first-principles study of the relationship between modulus and ideal strength of single-layer, transition metal dichalcogenides, Mater. Adv. 2, 6631 (2021).
  42. J. M. An and W. E. Pickett, Superconductivity of MgB2: Covalent bonds driven metallic, Phys. Rev. Lett. 86, 4366 (2001).

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Phys. Rev. Materials 9, 064002– Published 11 June, 2025
  • Received 11 December 2024
  • Revised 3 April 2025
  • Accepted 21 May 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by Bibsam.

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