The electronic behaviors and charge transfer mechanism at the interface of metals: A first-principles perspective
The electronic behaviors and charge transfer mechanism at the interface of metals: A first-principles perspective
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金属界面的电子行为和电荷转移机制：第一性原理视角
DOI：
10.1063/1.5124413
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发表时间：
2019-11
影响因子：
3.2
通讯作者：
Zhendong Dai
中科院分区：
文献类型：
--
作者：
Linfeng Wang;JIng Tao;Tianbao Ma;Zhendong Dai
利用密度泛函理论计算了Al/Ag和Al/Au界面相互作用过程中的电子行为和电荷转移。预测了Al到Ag或Au表面的电荷转移及其体积差。这些差异归因于不同材料对电子的不同亲和力。此外，还发现Al原子pz轨道的表面电子与Ag或Au原子的s和d轨道电子在接触时发生相互作用。在相互作用之后，它们分布在相同的能级上，这被认为是填补接触之前产生的巨大能隙的关键步骤。当电荷转移时，在界面处形成电场，这有利于分离期间的电荷转移。进一步发现缺陷对电子相互作用和电荷转移的影响很大程度上取决于缺陷类型，并且也受到界面相互作用中引入的元素的高度影响。本研究利用密度泛函理论研究了Al/Ag和Al/Au界面相互作用过程中的电子行为和电荷转移过程。预测了Al到Ag或Au表面的电荷转移及其体积差。这些差异归因于不同材料对电子的不同亲和力。此外，还发现Al原子pz轨道的表面电子与Ag或Au原子的s和d轨道电子在接触时发生相互作用。在相互作用之后，它们分布在相同的能级上，这被认为是填补接触之前产生的巨大能隙的关键步骤。当电荷转移时，在界面处形成电场，这有利于分离期间的电荷转移。进一步发现，缺陷对电子相互作用和电荷转移的影响在很大程度上取决于缺陷类型，并且还受到在缺陷中引入的元素的影响。
The electronic behaviors during interactions and the charge transfer at the interfaces of Al/Ag and Al/Au are investigated using density functional theory calculations. The charge transfer from Al to Ag or Au surface and its volume difference between these two systems are predicted. The differences are ascribed to distinct affinities to electrons of different materials. Moreover, it is discovered that superficial electrons from the pz orbit of Al atoms interact with s and d orbital electrons of Ag or Au atoms when in contact. After the interactions, they distribute at the same energy level, which is believed to be the key step to fill the huge energy gap created before contact. As charge transfers, the electric field is formed at the interface, which facilitates the charge transfer during the separation. It is further found that the effects of defects on electronic interaction and the charge transfer depend heavily on defect types and also are highly affected by the elements that are introduced in the interfacial interaction. This study reinforces our understanding on the electronic behaviors during interactions and the charge transfer mechanism of metals, and sheds light on principles of material selection and design in contact- or triboelectrification.The electronic behaviors during interactions and the charge transfer at the interfaces of Al/Ag and Al/Au are investigated using density functional theory calculations. The charge transfer from Al to Ag or Au surface and its volume difference between these two systems are predicted. The differences are ascribed to distinct affinities to electrons of different materials. Moreover, it is discovered that superficial electrons from the pz orbit of Al atoms interact with s and d orbital electrons of Ag or Au atoms when in contact. After the interactions, they distribute at the same energy level, which is believed to be the key step to fill the huge energy gap created before contact. As charge transfers, the electric field is formed at the interface, which facilitates the charge transfer during the separation. It is further found that the effects of defects on electronic interaction and the charge transfer depend heavily on defect types and also are highly affected by the elements that are introduced in the int...
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影响因子：
3
作者：
Grimme, Stefan
通讯作者：
Grimme, Stefan
影响因子：
3.2
作者：
Xie Li;Li Guixuan;Bao Nengneng;Zhoujun
通讯作者：
Zhoujun
影响因子：
3.4
作者：
LOWELL, J;TRUSCOTT, WS
通讯作者：
TRUSCOTT, WS
通过第一性原理研究深入了解摩擦纳米发电机金属-聚合物接触起电机制
影响因子：
17.6
作者：
Wu, Jun;Wang, Xiaoli;Hu, Yanqiang
通讯作者：
Hu, Yanqiang
影响因子：
29.4
作者：
Kim, Seongsu;Gupta, Manoj Kumar;Kim, Sang-Woo
通讯作者：
Kim, Sang-Woo