原子配列とひずみ場制御によるグラフェンナノリボン電子構造設計

抄録

The armchair-type graphene nano-ribbon (AGNR) with the width less than about 70 nm has the band gap at room temperature, and the band gap increases monotonically with the decrease in the width of AGNR. However, the electronic structure, in particluar band gap value varies frequently as a function of the number of carbon atoms along its width direction. In order to control the large variation of the band gap of AGNR, the electronic structure of various dumbbell-shape structure of AGNR was analyzed by first-principle calculations based on the density functional theory. By applying the dumbbell-shape AGNR structure, the large periodic variation of band gap appeared in perfect AGNRs was successfully decreased, though the electronic structure and the band gap of dumbbell-shpe AGNRs cahnged depending on the number of carbon atoms.