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采用密度泛函形式化的自洽方法模拟了纯的硼氮纳米管和封装钠的硼氮纳米管在垂直于管轴的电场作用下的场发射. 发现硼氮纳米管封装钠之后的近自由电子态参与场发射并表现出很强的发射特性.通过分析场发射总能量分布曲线的特征,探索近自由电子态对于场发射的作用和场发射电流对于外电场的响应. 发现在垂直管轴的发射构型下,场发射具有很灵敏的电场响应度,这是与硼氮纳米管中近自由电子态的特殊分布取向有关.  相似文献   
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In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal–oxide-incorporated 2D g-C3N4 nanosheet (labeled C3N4–TM–O, TM = Sc–Mn). The results suggest that the TM–O binds to g-C3N4 nanosheets strongly for all systems. We found that the 2D C3N4–TM–O framework is ferromagnetic for TM = Sc, Ti, V, Cr, while it is antiferromagnetic for TM = Mn. All the ferromagnetic systems exhibit the half-metallic property. Furthermore, Monte Carlo simulations based on the Heisenberg model suggest that the Curie temperatures (T c ) of the C3N4–TM–O (TM = Sc, Ti, V, Cr) framework are 169 K, 68 K, 203 K, and 190 K, respectively. Based on Bader charge analysis, we found that the origin of the half-metallicity at Fermi energy can be partially attributed to the transfer of electrons from TM atoms to the g-C3N4 nanosheet. In addition, we found that not only electrons but also holes can induce half-metallicity for 2D g-C3N4 nanosheets, which may help to understand the origin of half-metallicity for graphitic carbon nitride.  相似文献   
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