Flexible structural and electronic properties of a pentagonal B2C monolayer via external strain: a computational investigation

Abstract

Inspired by the recent theoretical finding that penta-graphene, composed entirely of carbon pentagons, is dynamically and mechanically stable [Proc. Natl. Acad. Sci. U. S. A., 2015, 112, 2372–2377], we computationally designed a new two-dimensional (2D) inorganic material, a pentagonal B₂C monolayer (penta-B₂C), in which each pentagon contains three boron and two carbon atoms, the C atom is four-coordinated with four B atoms, and all the B atoms are three-coordinated with two C atoms and one B atom, forming a buckled 2D network. The pentagonal B₂C monolayer is semiconducting with a wide indirect band gap of 2.28 eV from HSE calculations. The absence of imaginary modes in its phonon spectrum, and the high melting point predicted by molecular dynamics (MD) simulations indicate its good stability. Interestingly, the buckled structure could be stretched to planar under 15% biaxial tensile strain, and the band gap will be strikingly reduced to 0.06 eV. The semiconducting properties of penta-B₂C could also be switched to those of a metallic semiconductor under certain biaxial strains, while uniaxial strains could only tune the band gaps without changing the semiconducting characteristics.