Stacking in bulk and bilayer hexagonal boron nitride

Gabriel Constantinescu, Agnieszka Kuc, Thomas Heine

Research output: Contribution to journalArticle

132 Citations (Scopus)

Abstract

The stacking orders in layered hexagonal boron nitride bulk and bilayers are studied using high-level ab initio theory [local second-order Møller-Plesset perturbation theory (LMP2)]. Our results show that both electrostatic and London dispersion interactions are responsible for interlayer distance and stacking order, with AA being the most stable one. The minimum energy sliding path includes only the AA high-symmetry stacking, and the energy barrier is 3.4 meV per atom for the bilayer. State-of-the-art density functionals with and without London dispersion correction fail to correctly describe the interlayer energies with the exception of a Perdew-Burke-Ernzerhof functional intended for solid state and surface systems that agrees very well with our LMP2 results and experiment.

Original languageEnglish
Article number036104
JournalPhysical review letters
Volume111
Issue number3
DOIs
Publication statusPublished - 2013 Jul 17

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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