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

Physical Chemistry Chemical Physics : PCCP
Fengyu LiZhongfang Chen

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.

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Citations

Feb 5, 2016·The Journal of Physical Chemistry. a·Bogdan PopescuUlrich Kleinekathöfer
Feb 4, 2016·The Journal of Physical Chemistry. a·Tao GuoJiwen Zhang
Oct 3, 2015·Advances in Biological Regulation·Nigel J PyneSusan Pyne
Feb 24, 2016·The Journal of Physical Chemistry. B·Chang Yun SonArun Yethiraj
Sep 13, 2016·Scientific Reports·Jiao LiGang Chen
Jan 18, 2017·Physical Chemistry Chemical Physics : PCCP·Priyanka GargBiswarup Pathak
Oct 12, 2018·Physical Chemistry Chemical Physics : PCCP·Ranganathan KrishnanHsin-Tsung Chen
Apr 15, 2020·Physical Chemistry Chemical Physics : PCCP·Artem V KuklinPavel V Avramov
Mar 29, 2020·Physical Chemistry Chemical Physics : PCCP·Chang-Tian Wang, Shixuan Du
Feb 9, 2021·ACS Applied Materials & Interfaces·Wang-Li TaoHua-Yun Geng
Mar 19, 2021·Physical Chemistry Chemical Physics : PCCP·Zishuang ChengGuifeng Chen
Jun 1, 2021·ACS Omega·Jiacai ShenYi Luo

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