CAREER:Theory and modeling of a mono-molecular field effect organic transistor (MOLFET)

提案编号：ecs -0643420提案标题：职业：单分子场效应有机晶体管（MOLFET）的理论和建模PI姓名：Pati， RanjitPI机构：密歇根理工大学本研究的目的是设计一种单分子三端场效应晶体管，其中栅极将与通道通过分子节流分离，而不像绝缘氧化层，这已被用于迄今为止的传统晶体管设计。第一性原理密度泛函理论结合非平衡格林函数方法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。所提出的将被研究的超分子结构包括一个通道单元，它提供源极和漏极之间的电流通路，以及一个涉及节流的控制门，它将调制通道中的电流。本文将系统地探讨分子节流和通道的作用，并进行量子输运计算，以优化晶体管的设计，从而在栅极处应用局部静电场进行显著的电流调制。更广泛的影响——这项研究将：(a)确定一种创新的单分子场效应晶体管架构，用于分子计算，远远超出2015年预计的技术路线图；(b)发现该装置操作原理背后的物理机制，这对其实际实现至关重要；(c)促进国家和国际一级的合作；(d)为本科生提供参与研究的途径；组织高中学生工作坊，透过视频动画的发展，让他们了解分子电子学的广阔前景；向更广泛的受众传播结果。

Proposal Number: ECS-0643420Proposal Title: CAREER: Theory and modeling of a mono-molecular field effect organic transistor (MOLFET)PI Name: Pati, RanjitPI Institution: Michigan TechnologicalUniversity The objective of this research is to design a mono-molecular three-terminal field effect transistor in which the gate electrode will be separated from the channel by a molecular throttle, unlike the insulating oxide layer, which has been used thus far in conventional transistor design. First principles density functional theory in conjunction with the non-equilibrium Green's function approach will be used to understand the controlled electron transport in this device for assessing its potential application. Intellectual merit The proposed supra-molecular architecture that will be investigated consists of a channel unit which provides pathways for current between source and drain, and a controlling gate involving a throttle, which will modulate the current in the channel. The role of molecular throttle and channel will be systematically explored and quantum transport calculations will be carried out to optimize the design of the transistor for a significant current modulation with the application of a local electrostatic field at the gate. Broader Impact-This research will: (a) identify an innovative mono-molecular field effect transistor architecture for applications in molecular computing far beyond the projected Technology Roadmap for the year 2015; (b) discover the physical mechanism behind the operational principle of this device, which is essential for its practical realization; (c) stimulate collaboration both at the national and international level; (d) provide avenues for involving undergraduate students in research; organizing workshop for the high school students to educate them about the broader prospects of molecular electronics through the development of video animation; disseminating the results to broader audience.