SGER: Exploring monomolecular architecture for an organic transistor

智力优势--拟议的工作将探索一种创新的三端有机晶体管的单分子体系结构，其中栅极将通过有机分子节流阀与沟道分开，不同于传统晶体管设计中通常使用的绝缘氧化层。第一性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，将被用来理解该装置中的受控电子输运，以评估其潜在的应用。我们将系统地研究分子构象、节流长度、电子结构和界面(即分子-金属)键的化学性质的作用，以优化三个端子器件的设计，从而在局部静电场的作用下获得显著的电流调制(增益)。该项目的成果有望成为先进分子计算的新兴研究理念，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。广泛的影响-该项目预计将：为三端有机晶体管确定一种新的单分子体系结构，用于分子计算的潜在应用，远远超出2015年的技术路线图。确定有机构建块，并为此类设备的基本工作原理建立物理机制。促进多学科的研究努力和合作。培训研究生在设计新型纳米电子器件方面获得第一手经验。提供将教育与研究相结合的途径，推广包括来自代表性不足群体的学生的参与，以及广泛传播结果。由于拟议的项目预计将冒险进入先进分子计算的新兴研究想法，最终将指导未来导致成功实现这种设备的理论和实验努力，它满足SGER拨款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.