Revealing the improved stability of amorphous boron-nitride upon carbon doping

Abstract

We report on a large improvement of the thermal stability and mechanical properties of amorphous boron-nitride upon carbon doping. By generating versatile force fields using first-principles and machine learning simulations, we investigate the structural properties of amorphous boron-nitride with varying contents of carbon (from a few percent to 40 at%). We found that for 20 at% of carbon, the sp3/sp2 ratio reaches a maximum with a negligible graphitisation effect, resulting in an improvement of the thermal stability by up to 20% while the bulk Young's modulus increases by about 30%. These results provide a guide to experimentalists and engineers to further tailor the growth conditions of BN-based compounds as non-conductive diffusion barriers and ultralow dielectric coefficient materials for a number of applications including interconnect technology.