Substitutional carbon doping of free-standing and Ru-supported BN sheets: A first-principles study

N. Berseneva, H. P. Komsa, V. Vierimaa, T. Björkman, Z. Fan, A. Harju, M. Todorović, A. V. Krasheninnikov, R. M. Nieminen

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)


The development of spatially homogeneous mixed structures with boron (B), nitrogen (N) and carbon (C) atoms arranged in a honeycomb lattice is highly desirable, as they open the possibility of creating stable two-dimensional materials with tunable band gaps. However, at least in the free-standing form, the mixed BCN system is energetically driven towards phase segregation to graphene and hexagonal BN. It is possible to overcome the segregation when BCN material is grown on a particular metal substrate, for example Ru(0 0 0 1), but the stabilization mechanism is still unknown. With the use of density-functional theory we study the energetics of BN/Ru slabs, with different types of configurations of C substitutional defects introduced to the h-BN overlayer. The results are compared to the energetics of free-standing BCN materials. We found that the substrate facilitates the C substitution process in the h-BN overlayer. Thus, more homogeneous BCN material can be grown, overcoming the segregation into graphene and h-BN. In addition, we investigate the electronic and transport gaps in free-standing BCN structures, and assess their mechanical properties and stability. The band gap in mixed BCN free-standing material depends on the concentration of the constituent elements and ranges from zero in pristine graphene to nearly 5 eV in free-standing h-BN. This makes BCN attractive for application in modern electronics.

Original languageEnglish
Article number415301
Pages (from-to)1-8
JournalJournal of Physics Condensed Matter
Issue number41
Publication statusPublished - 4 Sep 2017
MoE publication typeA1 Journal article-refereed


  • computational physics
  • electronic properties
  • grapheme
  • hexagonal boron nitride
  • mechanical properties
  • mixed BCN material
  • transport properties


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