Effect of the bond polarity on interlayer interactions in B–C–N layered materials: A dispersion-corrected density functional study. (March 2020)

• Record Type: Journal Article
• Authors: Liu, Nan; Luo, Xiaoguang; Yuan, Xiaohong; Luo, Kun; He, Julong; Yu, Dongli; Zhao, Yuanchun
• Is Part Of: Materials today communications. Volume 22(2020)
• Publication Date: 2020-03
• Subjects: B–C–N layered materials -- Density functional theory -- Dispersion corrections -- Bond polarity -- Interlayer interactions; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2019.100781
• Languages: English
• ISSNs: 2352-4928

Abstract

Highlights: Structural and energetic properties of BCN layered materials have been studied. Monolayers in polar BCN layered materials exhibit a slightly puckered feature. The geometric deviation is related to the bond polarity and interlayer interaction. The geometric deviation can be further affected by the specific stacking situation. The electron-density variations in a polar layered system need to be considered. Abstract: The interlayer interactions in nonpolar graphite and other BCN layered materials involving polar covalent bonds ( h -BN, g-C3 N4, graphite-like BC3 and BC2 N) have been investigated by dispersion-corrected density functional calculations. Lattice parameters, bulk moduli and interlayer binding energies of these layered materials have been calculated using different dispersion correction schemes for comparison. Charge density difference plots have also been presented to elucidate the charge transfer behaviors along the nonpolar/polar covalent bonds as well as in the interlayer region. At first, graphite and h -BN were examined as benchmarks; the former contains planar graphene layers regardless of the interlayer binding, while the monolayers in the latter exhibit an asymmetric charge distribution along the BN polar bonds, leading to a slightly puckered feature induced by the interlayer interaction. Similar geometric deviations have also been observed in other layered structures involving CN and/or BC polar bonds, but with distinct characteristics directly related to their specific interlayer stacking situations. By contrast, all of the isolated monolayers free from interlayer binding show a pristine planar feature in despite of the polar covalent bonds involved. Our theoretical findings further address the necessity of considering the electron-density variations induced by specific bonding environments in polar BCN layered materials, which can be properly described by the Tkatchenko-Scheffler correction.