First-principles molecular dynamics simulations for the properties of boron-doped tetrahedral amorphous carbon

Abstract

Based on first-principles molecular dynamics (FPMD) simulations combined with a liquid quenching method, we study the effects of boron doping at 0 %, 2 %, 4 %, 6 % on the properties of tetrahedral amorphous carbon (ta-C) with an initial density of 3.0 g/cm3. The results of bond structures and internal stress show the promotion of graphitization with increase in the concentration of boron doping. In addition, simulation of electronic states reveals that the Fermi level shifts to valence band and the intensity of density of electronic states near Fermi level increases with the boron concentration increasing. A covalent bond formation between carbon and boron atoms is also shown by analyzing projected densities of electronic states (PDOS) and electron density distribution. The results of electronic state and bond formation strongly indicate that the boron-doped ta-C is like a p-type semiconductor. The present simulation results provide useful information for deeper understanding on the physical properties of boron-doped ta-C.