论文标题
石墨烯的电子结构/tio $ _2 $接口：设计和功能视角
Electronic Structure of Graphene/TiO$_2$ Interface: Design and Functional Perspectives
论文作者
论文摘要
我们提出了在解剖酶TiO $ _2 $（001）表面上的低紧张和能量有利的单声道和双层石墨烯叠加剂的设计，并借助于第一个原理计算检查了界面的电子结构。在表面Tio $ _2 $和石墨烯状态之间没有杂交的情况下，偶极波动控制了跨界面的少量电荷转移。结果，底物和叠加仪都保留其原始电子结构。与诱导的外延菌株无关，与单层石墨烯与单层石墨烯的界面保持其无间隙线性带分散。在Bernal堆叠的情况下，潜在的梯度打开了一些MEV带隙，并在双层石墨烯的六边形堆叠中加强了狄拉克锥的互穿。 Tio $ _2 $的宏观平均电位和异质结构中的石墨烯层之间的差异在于3至3.13 eV范围内，它非常接近Tio $ _2 $ bandGap（$ \ sim $ 3.2 $ 3.2 ev）。因此，所提出的异质结构将表现出增强的光诱导电荷转移，石墨烯组件将用作可见光光敏剂。
We propose the design of low strained and energetically favourable mono and bilayer graphene overlayer on anatase TiO$_2$ (001) surface and examined the electronic structure of the interface with the aid of first principle calculations. In the absence of hybridization between surface TiO$_2$ and graphene states, dipolar fluctuations govern the minor charge transfer across the interface. As a result, both the substrate and the overlayer retain their pristine electronic structure. The interface with the monolayer graphene retains its gapless linear band dispersion irrespective of the induced epitaxial strain. The potential gradient opens up a few meV bandgap in the case of Bernal stacking and strengthens the interpenetration of the Dirac cones in the case of hexagonal stacking of the bilayer graphene. The difference between the macroscopic average potential of the TiO$_2$ and graphene layer(s) in the heterostructure lies in the range 3 to 3.13 eV, which is very close to the TiO$_2$ bandgap ($\sim$ 3.2 eV). Therefore, the proposed heterostructure will exhibit enhanced photo-induced charge transfer and the graphene component will serve as a visible light sensitizer.
