Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons(Ga2S2-NRs) with either zigzag- or armchair-terminated edges. ...Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons(Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the electronic properties of the nanoribbons are very sensitive to the edge structure. The zigzag nanoribbons(Ga2S2-ZNRs)are ferromagnetic(FM) metallic with spin-polarized edge states regardless of the H-passivation, whereas the bare armchair ones(Ga2S2-ANRs) are semiconducting with an indirect band gap. This band gap exhibits an oscillation behavior as the width increases and finally converges to a constant value. Similar behavior is also found in H-saturated Ga2S2-ANRs,although the band gap converges to a larger value. The relative stabilities of the bare ANRs and ZNRs are investigated by calculating their binding energies. It is found that for a similar width the ANRs are more stable than the ZNRs, and both are more stable than some Ga2S2nanoclusters with stable configurations.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.11174220 and 11374226)the Key Scientific Research Project of the Henan Institutions of Higher Learning(Grant No.16A140009)+1 种基金the Program for Innovative Research Team of Henan Polytechnic University(Grant Nos.T2015-3 and T2016-2)the Doctoral Foundation of Henan Polytechnic University(Grant No.B2015-46)
文摘Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons(Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the electronic properties of the nanoribbons are very sensitive to the edge structure. The zigzag nanoribbons(Ga2S2-ZNRs)are ferromagnetic(FM) metallic with spin-polarized edge states regardless of the H-passivation, whereas the bare armchair ones(Ga2S2-ANRs) are semiconducting with an indirect band gap. This band gap exhibits an oscillation behavior as the width increases and finally converges to a constant value. Similar behavior is also found in H-saturated Ga2S2-ANRs,although the band gap converges to a larger value. The relative stabilities of the bare ANRs and ZNRs are investigated by calculating their binding energies. It is found that for a similar width the ANRs are more stable than the ZNRs, and both are more stable than some Ga2S2nanoclusters with stable configurations.
