Issue 46, 2021

Two-dimensional XC6-enes (X = Ge, Sn, Pb) with moderate band gaps, biaxial negative Poisson's ratios, and high carrier mobility

Abstract

Graphene-based analogs and derivatives provide numerous routes to achieve unconventional properties and potential applications. Particularly, two-dimensional (2D) binary materials of group-IV elements are drawing increasing interest. In this work, we proposed the design of three 2D graphene-based materials, namely, XC6-enes (X = Ge, Sn, or Pb), based on first-principles calculations. These new materials possess intriguing properties superior to graphene, such as biaxial negative Poisson's ratio (NPR), moderate bandgap, and high carrier mobility. These XC6-enes comprise sp2 carbon and sp3 X (X = Ge, Sn, Pb) atoms with hexagonal and pentagonal units by doping graphene with X atoms. The stability and plausibility of these 2D materials are verified from formation energies, phonon spectra, ab initio molecular dynamic simulations, and elastic constants. The incorporation of X atoms leads to highly anisotropic mechanical properties along with NPR due to the unique tetrahedral structure and hat-shaped configuration. In the equilibrium state, all the XC6-enes are moderate-band-gap semiconductors. The carrier mobilities of the XC6-enes were highly anisotropic (∼104 cm−2 V−1 s−1 along the [010]-direction). Such outstanding properties make the 2D frameworks promising for application in novel electronic and micromechanical devices.

Graphical abstract: Two-dimensional XC6-enes (X = Ge, Sn, Pb) with moderate band gaps, biaxial negative Poisson's ratios, and high carrier mobility

Supplementary files

Article information

Article type
Paper
Submitted
13 Sep 2021
Accepted
15 Nov 2021
First published
16 Nov 2021

Phys. Chem. Chem. Phys., 2021,23, 26468-26475

Two-dimensional XC6-enes (X = Ge, Sn, Pb) with moderate band gaps, biaxial negative Poisson's ratios, and high carrier mobility

H. Bu, X. Liu, H. Yuan, X. Yuan and M. Zhao, Phys. Chem. Chem. Phys., 2021, 23, 26468 DOI: 10.1039/D1CP04174F

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