Jump to main content
Jump to site search

Issue 23, 2019
Previous Article Next Article

Predicting two-dimensional semiconducting boron carbides

Author affiliations

Abstract

Carbon and boron can mix to form numerous two-dimensional (2D) compounds with strong covalent bonds, yet very few possess a bandgap for functional applications. Motivated by the structural similarity between graphene and recently synthesized borophene, we propose a new family of semiconducting boron carbide monolayers composed of B4C3 pyramids and carbon hexagons, denoted as (B4C3)m(C6)n (m, n are integers) by means of the global minimum search method augmented with first-principles calculations. These monolayers are isoelectronic to graphene yet exhibit increased bandgaps with decreasing n/m, due to the enhanced localization of boron multicenter bonding states as a consequence of the electronic transfer from boron to carbon. In particular, the B4C3 monolayer is even more stable than the previously synthesized BC3 monolayer and has a direct bandgap of 2.73 eV, with the promise for applications in optical catalysis and optoelectronics. These results are likely to inform the on-going effort on the design of semiconducting 2D materials based on other light elements.

Graphical abstract: Predicting two-dimensional semiconducting boron carbides

Back to tab navigation

Supplementary files

Publication details

The article was received on 28 Mar 2019, accepted on 21 May 2019 and first published on 22 May 2019


Article type: Communication
DOI: 10.1039/C9NR02681A
Nanoscale, 2019,11, 11099-11106

  •   Request permissions

    Predicting two-dimensional semiconducting boron carbides

    X. Tian, X. Xuan, M. Yu, Y. Mu, H. Lu, Z. Zhang and S. Li, Nanoscale, 2019, 11, 11099
    DOI: 10.1039/C9NR02681A

Search articles by author

Spotlight

Advertisements