Chen Li, Jiang Chuan, Yang Maoyou, Wang Dongchao, Shi Changmin, Liu Hongmei, Cui Guangliang, Li Xiaolong, Shi Jiakuo
International School of Photoelectronic Engineering, Qilu University of Technology, Jinan, 250353, China.
Institute of Condensed Matter Physics, Linyi University, Shandong 276000, China.
Phys Chem Chem Phys. 2022 Feb 16;24(7):4280-4286. doi: 10.1039/d1cp04109f.
The electronic properties and interfacial contact of the graphene-based heterostructure graphene/CrSiTe (Gr/CrSiTe) are modulated by tuning the interfacial distance, along with application of an external electric field. Our first-principles calculations show that the gap is enlarged to 27.6 meV in Gr/CrSiTe when the interfacial distance is reduced to a distance of 2.75 Å. Gr/CrSiTe changes from an n-type to a p-type Schottky contact with a decrease in interfacial space. The most significant effect of applying a positive electric field is the presence of a p-type Schottky contact along with an increase of interfacial charge transfer to graphene, while an electric field in the opposite direction enhances the n-type Schottky contact effectively with a decrease of interfacial charge transfer to graphene. The Schottky contact transforms into an Ohmic contact when a positive electric field of 0.41 eV Å is applied to this interface. The work proposes an approach to manipulate the interfacial properties, which can be very useful for future experimental studies and graphene-based interfaces.
通过调节界面距离以及施加外部电场，可调控基于石墨烯的异质结构石墨烯/CrSiTe（Gr/CrSiTe）的电子特性和界面接触。我们的第一性原理计算表明，当界面距离减小到2.75 Å时，Gr/CrSiTe中的能隙扩大到27.6 meV。随着界面间距的减小，Gr/CrSiTe从n型肖特基接触转变为p型肖特基接触。施加正电场的最显著影响是出现p型肖特基接触以及向石墨烯的界面电荷转移增加，而相反方向的电场则通过减少向石墨烯的界面电荷转移有效地增强n型肖特基接触。当向该界面施加0.41 eV Å的正电场时，肖特基接触转变为欧姆接触。这项工作提出了一种操纵界面性质的方法，这对未来的实验研究和基于石墨烯的界面非常有用。
