[15p-2T-1~18] 17.3 Exploration of new functions and evaluation of basic properties

[15p-2T-18] Electronic structure calculation of carbon-doped h-BN

Xie Wei¹, Takashi Yanase¹, Nagahama Taro¹, 〇Toshihiro Shimada¹ (1.Hokkaido Univ.)

Keywords:hexagonal boron nitride,carbon doping,electronic structure calculation

Electronics structures of carbon doped h-BN were calculated by DFT. When even numbers of carbon atoms replace B and N equally, the band gap decreases as the function of carbon contents. When odd numbers of carbon atoms are doped, two possibility exists which of B and N is more replaced. In this case , the electronic structure is metallic, but the work function is much different depending on which of B and N is more replaced. When two layeres of odd-number carbon-doped BN are stacked, the electronic structure drastically changes according to the distance between carbon atoms. We observed three cases: sigma bond formation between layers, charge transfer complex formation, and almost no interaction.