SGER: Exploring monomolecular architecture for an organic transistor

智力优势：该工作将探索一种创新的三端有机晶体管单分子结构，其中栅极电极将通过有机分子节流与通道分离，而不像传统晶体管设计中通常使用的绝缘氧化层。第一原理密度泛函理论和非平衡格林函数方法已经成功地解释了实验测量并被证明具有预测能力，将用于理解该装置中的受控电子传递，以评估其潜在的应用。本文将系统研究分子构象、节流阀长度、电子结构和界面（即分子-金属）键合的化学性质的作用，以优化三种终端器件的设计，从而在局部静电栅极场的应用下实现显著的电流调制（增益）。从这个项目中获得的结果，有望在先进分子计算领域开创一个新兴的研究思路，最终将指导未来的理论和实验努力，从而成功实现这种设备。更广泛的影响-该项目预计将：确定一种新的单分子结构，用于三端有机晶体管，用于分子计算的潜在应用，远远超出2015年的技术路线图。识别有机构建块，并建立这种设备中潜在操作原理的物理机制。促进多学科的研究和合作。培养研究生获得设计新型纳米电子器件的第一手经验。提供将教育与研究结合起来的途径，让代表性不足群体的学生参与进来，并广泛传播成果。由于该项目有望开拓先进分子计算领域的新兴研究思路，并最终指导未来的理论和实验工作，从而成功实现这种设备，因此它满足SGER资助申请的重要标准之一。相关主题-有机分子电子学，理论和建模。

Intellectual merit-The proposed work will explore an innovative mono molecular architecture for a three terminal organic transistor in which the gate electrode will be separated from the channel by an organic molecular throttle unlike the insulating oxide layer generally used in a conventional transistor design. First principles density functional theory together with the nonequilibrium Green's function approach, which has been successful in explaining the experimental measurements and proved to have predictive capability, will be used to understand the controlled electron transport in this device for assessing its potential application. The role of molecular conformation, length of throttle, electronic structure, and chemical nature of interfacial (i.e., molecule-metal) bonding will be studied systematically to optimize the design of the three terminal devices for a significant current modulation (gain) with the application of a local electrostatic gate field. The results obtained from this project, which is expected to venture into an emerging research idea in advanced molecular computing, will eventually guide the future theoretical and experimental endeavors leading to a successful realization of such a device.Broader impact- This project is expected to: Identify a novel monomolecular architecture for a three terminal organic transistor for potential applications in molecular computing far beyond the technology roadmap for the year 2015. Identify the organic building blocks and establish the physical mechanism for the underlying operational principle in such a device. Stimulate multi-disciplinary research efforts and collaborations. Train graduate students in getting first hand experience in designing novel nanoelectronics devices. Provide avenues to integrate education with research, outreach to include participation of students from under represented groups, and broad dissemination of results.Since the proposed project is expected to venture into an emerging research idea in advanced molecular computing, which will eventually guide the future theoretical and experimental endeavors leading to a successful realization of such a device, it satisfies one of the important criteria for SGER grant application.Relevant topics-organic molecular electronics, theory and modeling.