Predicted a honeycomb metallic BiC and a direct semiconducting Bi2C monolayer as excellent CO2 adsorbents

Abstract

We predicted two stable two-dimensional materials of carbon and bismuth elements, namely BiC and Bi2C monolayers. The stabilities of two monolayers were examined by cohesive energy, Born criteria, first-principle MD simulations and phonon spectra, respectively. By including the spin-orbit coupling effects, the BiC monolayer is a metal and the Bi2C monolayer possesses a narrow direct (indirect) band gap of 0.403 (0.126) eV under the HSE06 (GGA-PBE) functional. For the adsorption of CO2 molecules, the BiC and Bi2C monolayers have three stable adsorption sites C2, T3 and T4 with the adsorption energies as -0.57, -0.51 and -0.81 eV, and the activation ability on the adsorption as T4 > T3 > C2. These consequences make the BiC and Bi2C monolayers to be promising adsorbents to capture CO2 gas, the Bi2C monolayer to be well photovoltaics and optoelectronics material, and the BiC monolayer to be ideal battery and electronics materials, respectively.