Based on density functional theory, first-principles calculation is applied to study the electronic properties of undoped and Ag-doped Zn O-Σ7（123^-0） twin grain boundaries（GBs）. The calculated result indicates t...Based on density functional theory, first-principles calculation is applied to study the electronic properties of undoped and Ag-doped Zn O-Σ7（123^-0） twin grain boundaries（GBs）. The calculated result indicates that the twin GBs can facilitate the formation and aggregation of Ag substitution at Zn sites（AgZn） due to the strain release. Meanwhile, some twin GBs can also lower the ionization energy of AgZn. The density of state shows that the O–O bonds in GBs play a key role in the formation of a shallow acceptor energy level. When AgZnbonds with one O atom in the O–O bond, the antibonding state of the O–O bond becomes partially occupied. As a result, a weak spin splitting occurs in the antibonding state, which causes a shallow empty energy level above the valence band maximum. Further, the model can be applied to explain the origin of p-type conductivity in Ag-doped Zn O.展开更多
Tetrapod-shaped ZnO whiskers and microrods were synthesized in one crucible by thermal evaporation of Zn/C mixtures at 930 ℃ in air without any catalyst.The digital camera,optical microscopy,scanning electron microsc...Tetrapod-shaped ZnO whiskers and microrods were synthesized in one crucible by thermal evaporation of Zn/C mixtures at 930 ℃ in air without any catalyst.The digital camera,optical microscopy,scanning electron microscopy,energy dispersive X-ray spectroscopy,and X-ray diffraction techniques were used to study the morphologies and crystal structures of these tetrapod-shaped ZnO microcrystals.The results show that these two types of ZnO tetrapods are grown at different heights within the same crucible.The legs of these tetrapod-shaped ZnO crystals are hexagonally faceted.Some tetrapod-shaped ZnO whiskers show hierarchical structures.A short button-like hexagonal ZnO microcrystal is observed at the triple junctions of some tetrapod-shaped ZnO whiskers.The tetrapod-shaped ZnO microrods are capped by two sets of hexagonal pyramids with two different groups of crystal planes for the surfaces.These two types of tetrapod-shaped ZnO microcrystals have different side faces and aspect ratio,which are believed to be the result of their different growth behaviors.The octa-twin model was used to discuss the different growth behaviors of these two types of ZnO tetrapods.The crystal planes of the legs and the pyramids were determined.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.11364009)Natural Science Foundation of Guangxi Province,China(Grant No.2014GXNSFFA118004)
文摘Based on density functional theory, first-principles calculation is applied to study the electronic properties of undoped and Ag-doped Zn O-Σ7（123^-0） twin grain boundaries（GBs）. The calculated result indicates that the twin GBs can facilitate the formation and aggregation of Ag substitution at Zn sites（AgZn） due to the strain release. Meanwhile, some twin GBs can also lower the ionization energy of AgZn. The density of state shows that the O–O bonds in GBs play a key role in the formation of a shallow acceptor energy level. When AgZnbonds with one O atom in the O–O bond, the antibonding state of the O–O bond becomes partially occupied. As a result, a weak spin splitting occurs in the antibonding state, which causes a shallow empty energy level above the valence band maximum. Further, the model can be applied to explain the origin of p-type conductivity in Ag-doped Zn O.
基金Project(0061)supported by the Doctorate Foundation of Nanchang University,ChinaProject(2006015)supported by the Center for Analysis and Testing,Nanchang University,China
文摘Tetrapod-shaped ZnO whiskers and microrods were synthesized in one crucible by thermal evaporation of Zn/C mixtures at 930 ℃ in air without any catalyst.The digital camera,optical microscopy,scanning electron microscopy,energy dispersive X-ray spectroscopy,and X-ray diffraction techniques were used to study the morphologies and crystal structures of these tetrapod-shaped ZnO microcrystals.The results show that these two types of ZnO tetrapods are grown at different heights within the same crucible.The legs of these tetrapod-shaped ZnO crystals are hexagonally faceted.Some tetrapod-shaped ZnO whiskers show hierarchical structures.A short button-like hexagonal ZnO microcrystal is observed at the triple junctions of some tetrapod-shaped ZnO whiskers.The tetrapod-shaped ZnO microrods are capped by two sets of hexagonal pyramids with two different groups of crystal planes for the surfaces.These two types of tetrapod-shaped ZnO microcrystals have different side faces and aspect ratio,which are believed to be the result of their different growth behaviors.The octa-twin model was used to discuss the different growth behaviors of these two types of ZnO tetrapods.The crystal planes of the legs and the pyramids were determined.
