The electric field effect in ultrathin zigzag graphene nanoribbons containing only three or four zigzag carbon chains is studied by first-principles calculations, and the change of conducting mechanism is observed wit...The electric field effect in ultrathin zigzag graphene nanoribbons containing only three or four zigzag carbon chains is studied by first-principles calculations, and the change of conducting mechanism is observed with increasing in-plane electric field perpendicular to the ribbon. Wider zigzag graphene nanoribbons have been predicted to be spin-splitted for both valence band maximum（VBM） and conduction band minimum（CBM） with an applied electric field and become half-metal due to the vanishing band gap of one spin with increasing applied field. The change of VBM for the ultrathin zigzag graphene nanoribbons is similar to that for the wider ones when an electric field is applied. However, in the ultrathin zigzag graphene nanoribbons, there are two kinds of CBMs, one is spin-degenerate and the other is spin-splitted, and both are tunable by the electric field. Moreover, the two CBMs are spatially separated in momentum space. The conducting mechanism changes from spin-degenerate CBM to spin-splitted CBM with increasing applied electric field. Our results are confirmed by density functional calculations with both LDA and GGA functionals, in which the LDA always underestimates the band gap while the GGA normally produces a bigger band gap than the LDA.展开更多
The magnetic properties of an antiferromagnetic bond alternating spin-l/2 zigzag chain with asymmetrical ferro- magnetic next-nearest-neighbour exchange interactions at finite temperature are investigated by using the...The magnetic properties of an antiferromagnetic bond alternating spin-l/2 zigzag chain with asymmetrical ferro- magnetic next-nearest-neighbour exchange interactions at finite temperature are investigated by using the many-body Green＇s function theory. It is found that the ferrimagnetic ordering does not appear in the symmetrical next-nearest- neighbour coupling case, and takes place only for the asymmetrical next-nearest-neighbour case at finite temperature rather than the ground state. Furthermore, as the asymmetry degree of the next-nearest-neighbour exchange inter- actions increases, the ferrimagnetism becomes more and more dominant. It is shown that the elementary excitation spectra are responsible for the observed magnetic behaviour.展开更多
Several bare zigzag phosphorene nanoribbons with odd number of atoms in the direction perpendicular to the extended line are investigated by using HSE06 density functional theory.These nanoribbons are as stable as tho...Several bare zigzag phosphorene nanoribbons with odd number of atoms in the direction perpendicular to the extended line are investigated by using HSE06 density functional theory.These nanoribbons are as stable as those with even number of atoms.Primitive cells of the nanoribbons are metals,while edge self-passivation and distortion in the supercell structures cause metal-semiconductor transition.The band gaps of semiconducting nanoribbons are around 0.4 eV,which is enough for high on/off ratio in device operation.Compared to the conduction bands,the valence bands have smaller deformation potential constants and larger band width.Thus,the hole mobilities of the nanoribbons（10 cm^2·V^（-1）·s^（-1）） are one order higher than the electron mobilities.Bare zigzag phosphorene nanoribbons with odd number of atoms can also be candidates for small-size high-speed electronic devices.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11204201 and 11147142)the Natural Science Foundation for Young Scientists of Shanxi Province,China(Grant No.2013021010-1)
文摘The electric field effect in ultrathin zigzag graphene nanoribbons containing only three or four zigzag carbon chains is studied by first-principles calculations, and the change of conducting mechanism is observed with increasing in-plane electric field perpendicular to the ribbon. Wider zigzag graphene nanoribbons have been predicted to be spin-splitted for both valence band maximum（VBM） and conduction band minimum（CBM） with an applied electric field and become half-metal due to the vanishing band gap of one spin with increasing applied field. The change of VBM for the ultrathin zigzag graphene nanoribbons is similar to that for the wider ones when an electric field is applied. However, in the ultrathin zigzag graphene nanoribbons, there are two kinds of CBMs, one is spin-degenerate and the other is spin-splitted, and both are tunable by the electric field. Moreover, the two CBMs are spatially separated in momentum space. The conducting mechanism changes from spin-degenerate CBM to spin-splitted CBM with increasing applied electric field. Our results are confirmed by density functional calculations with both LDA and GGA functionals, in which the LDA always underestimates the band gap while the GGA normally produces a bigger band gap than the LDA.
基金Project supported by the National Natural Science Foundation of China (Grant No.1010804034)the Science Foundation of China for Three Gorges University (Grant No.KJ2009B012)
文摘The magnetic properties of an antiferromagnetic bond alternating spin-l/2 zigzag chain with asymmetrical ferro- magnetic next-nearest-neighbour exchange interactions at finite temperature are investigated by using the many-body Green＇s function theory. It is found that the ferrimagnetic ordering does not appear in the symmetrical next-nearest- neighbour coupling case, and takes place only for the asymmetrical next-nearest-neighbour case at finite temperature rather than the ground state. Furthermore, as the asymmetry degree of the next-nearest-neighbour exchange inter- actions increases, the ferrimagnetism becomes more and more dominant. It is shown that the elementary excitation spectra are responsible for the observed magnetic behaviour.
基金supported by the National Natural Science Foundation of China(No.21203127)the Beijing Higher Education Young Elite Teacher Project(YETP1629)the Scientific Research Base Development Program of the Beijing Municipal Commission of Education
文摘Several bare zigzag phosphorene nanoribbons with odd number of atoms in the direction perpendicular to the extended line are investigated by using HSE06 density functional theory.These nanoribbons are as stable as those with even number of atoms.Primitive cells of the nanoribbons are metals,while edge self-passivation and distortion in the supercell structures cause metal-semiconductor transition.The band gaps of semiconducting nanoribbons are around 0.4 eV,which is enough for high on/off ratio in device operation.Compared to the conduction bands,the valence bands have smaller deformation potential constants and larger band width.Thus,the hole mobilities of the nanoribbons（10 cm^2·V^（-1）·s^（-1）） are one order higher than the electron mobilities.Bare zigzag phosphorene nanoribbons with odd number of atoms can also be candidates for small-size high-speed electronic devices.
