Computer Design of Two-Dimensional Monolayers with Octahedral 1,6-Carborane Units

The structure and properties of two-dimensional monolayers composed of 1,6-carboranes have been studied by means of density functional theory calculations with periodic boundary conditions. Calculations of the phonon dispersion spectrum and band structure have shown that the 2D monolayers are dynamically stable and refer to indirect band gap semiconductors with a band gap of similar to 2.5 eV. Calculations of mechanical properties demonstrate that Young's modulus for 2D 1,6-carborane nanosheets is lower than that for the monolayer of hexagonal boron nitride (h-BN) but exceeds that for the MoS2 monolayer.