A first principle study of black phosphorene/N-doped graphene heterostructure: Electronic, mechanical and interface properties

Abstract

Recent studies have proved that using chemically stable 2D capping layer to form 2D/2D heterostructure is an effective strategy to suppress the severe surface degradation of black phosphorene. Herein, we theoretically design four types of heterostructures composed of black phosphorene supported by the three most common N-doped graphene (graphitic-N, pyridinic-N, and pyrrolic-N doped graphene) monolayers as well as pristine graphene. Using first-principles calculations, we have made a systematic comparison of the structural, electronic, mechanical properties and interface coupling interaction of these hybrid black phosphorene/graphene heterostructures. Our results reveal that either pristine graphene or N-doped graphene substrate can well stabilize black phosphorene. Moreover, all these black phosphorene/graphene 2D/2D heterostructure can not only preserve the desired features of each individual component but also present fascinating properties due to the strong interfacial coupling effect. In addition, heterostructure based on pyridinic-N doped graphene substrate is predicted to be the most suitable anode for Na-ion batteries due to its high Na adsorption activities, as well as good electric conductivity and excellent mechanical stretchability.