Two-dimensional(2D)materials with a high density and low power consumption have become the most popular candidates for next-generation semiconductor electronic devices.As a prototype 2D material,graphene has attracted...Two-dimensional(2D)materials with a high density and low power consumption have become the most popular candidates for next-generation semiconductor electronic devices.As a prototype 2D material,graphene has attracted much attention owing to its stability and ultrahigh mobility.However,zero band gap of graphene leads to very low on-off ratios and thus limits its applications in electronic devices,such as transistors.Although some new 2D materials and doped graphene have nonzero band gaps,the electronic mobility is sacrificed.In this study,to open the band gap of graphene with high electronic mobility,the structure and property of BN-doped graphene were evaluated using first-principles calculations.The formation energies indicate that the six-membered BN rings doped graphene has the most favorable configuration.The band structures show that the band gaps can be opened by such type of doping.Also,the Dirac-cone-like band dispersion of graphene is mostly inhibited,ensuring high electronic mobility.Therefore,codoping BN into graphene might provide 2D materials with nonzero band gaps and high electronic mobility.展开更多
基金Supported by the National Key Research and Development Program of China(No.2017YFB1104300)the National Natural Science Foundation of China(No.11874171)the Fund of the High-performance Computing Center(HPCC)of Jilin University,China.
文摘Two-dimensional(2D)materials with a high density and low power consumption have become the most popular candidates for next-generation semiconductor electronic devices.As a prototype 2D material,graphene has attracted much attention owing to its stability and ultrahigh mobility.However,zero band gap of graphene leads to very low on-off ratios and thus limits its applications in electronic devices,such as transistors.Although some new 2D materials and doped graphene have nonzero band gaps,the electronic mobility is sacrificed.In this study,to open the band gap of graphene with high electronic mobility,the structure and property of BN-doped graphene were evaluated using first-principles calculations.The formation energies indicate that the six-membered BN rings doped graphene has the most favorable configuration.The band structures show that the band gaps can be opened by such type of doping.Also,the Dirac-cone-like band dispersion of graphene is mostly inhibited,ensuring high electronic mobility.Therefore,codoping BN into graphene might provide 2D materials with nonzero band gaps and high electronic mobility.
