Multicontrol Over Graphene–Molecule Hetereojunctions,ACS Omega

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Multicontrol Over Graphene–Molecule Hetereojunctions
ACS Omega ( IF 3.7 ) Pub Date : 2017-09-15 00:00:00 , DOI: 10.1021/acsomega.7b00856
Yun-Peng Wang ₁ , James N Fry ₂ , Hai-Ping Cheng ₁

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The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi two-dimensional systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current density utilizing gate voltages. In this work, we study theoretically vertical tunneling junctions that consist of a monolayer of photoswitchable aryl azobenzene molecules sandwiched between two sheets of graphene. Azobenzene molecules transform between trans and cis conformations upon photoexcitation, thus adding a second knob that enhances the control over physical properties of the junction. Using first-principles methods within the density functional framework, we perform simulations with the inclusion of field effects for both trans and cis configurations. We find that the interference of interface states resulting from molecule–graphene interactions at the Fermi energy introduces a dual-peak pattern in the transmission functions and dominates the transport properties of gate junctions, shedding new light on interfacial processes.

中文翻译：

石墨烯分子异质结的多重控制

垂直配置是最近通过实验开发的一种强大工具，用于研究准二维系统中的场效应。基于石墨烯的原型垂直隧道晶体管可以利用栅极电压实现对电流密度的出色控制。在这项工作中，我们从理论上研究了垂直隧道结，该隧道结由夹在两片石墨烯之间的单层光可切换芳基偶氮苯分子组成。偶氮苯分子在光激发时在反式和顺式构象之间转变，从而增加了第二个旋钮，增强了对连接点物理特性的控制。使用密度泛函框架内的第一原理方法，我们进行了包含反式和顺式构型场效应的模拟。我们发现，费米能下分子-石墨烯相互作用产生的界面态干扰在传输函数中引入了双峰模式，并主导了栅极结的传输特性，为界面过程提供了新的线索。

更新日期：2017-09-15

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