Fundamental principles of non-linear single molecular devices as building blocks for future computing technologies

作为未来计算技术基石的非线性单分子器件的基本原理本SGER提案旨在探索新型纳米电子单分子器件的理论基础。这一努力的主要推动力是实现了单个有机分子独特的电子性质，可以利用这些性质来实现新的电子电路元件，作为传统的基于硅的CMOS技术的替代。这项建议的主要目标是开发计算工具，并将其应用于基于对电子传输的第一性原理的理解来执行器件建模和分子结构的智能设计。将探索一系列具有特殊电子功能的独特分子，如分子二极管、晶体管和开关。通过单分子和分子阵列的电荷传输将被研究。对这种分子构件电学特性的基本理解将被用来探索分子结构的智能设计。基于分子纳米电子元件的原子和电子特性的模拟和预测将最终扩展到实现分子器件的虚拟集成原型，通过选择具有理想电子特性的最合适的化学成分来优化特定电子器件的电流-电压特性。所提出的研究计划旨在实现NSF EMT计划的目标，即探索未来计算技术的新能力，从而允许将摩尔定律的寿命延长到硅技术的寿命之外。更广泛的影响将通过教育理工科毕业生来实现，他们将成为未来计算技术进步的主要驱动力。参与这个项目的学生将学习分子工程和第一原理设备建模的广泛知识。这个项目将有助于吸引优秀的人才，培养和提升年轻的有才华的学生，目的是加强科学和工程工作能力。除了教育活动，这种理论/模拟的协同努力将有助于我们了解分子纳米结构中电子传输的基本机制，并建立分子结构和电子设备特性之间的预测结构-性质关系。这个知识库对于基于分子元件的下一代计算硬件的实际实现是重要的，该计算硬件旨在实现具有低能耗和高密度信息存储的轻量、灵活的电路。

Fundamental principles of non-linear single molecular devices as building blocks for futurecomputing technologiesThis SGER proposal aims at exploring theoretical foundations for new types ofnanoelectronic single molecular devices. The major driving force for this effort is the realizationof unique electronic properties of single organic molecules that can be exploited to implementnovel elements of electronic circuitry to be used as an alternative for traditional, silicon basedCMOS technology. The main goal of this proposal is to develop computational tools and applythem to perform device modeling and intelligent design of molecular architectures based on firstprinciplesunderstanding of electron transport. A series of unique molecules that exhibit specificelectronic functions such as molecular diodes, transistors and switches will be explored. Chargetransport through single molecules and molecular arrays will be investigated. The fundamentalunderstanding of electrical characteristics of such molecular building blocks will be used toexplore the intelligent design of molecular architectures. Simulation and prediction of electricalbehavior of molecular nanoelectronic components based on their atomic and electronicproperties will be ultimately extended to achieve the virtual integrated prototyping of moleculardevices optimization of current-voltage characteristics of specific electronic devices bychoosing the most appropriate chemical composition that has desirable electronic properties.The proposed research program addresses the goal of NSF EMT program to explore newcapabilities for future computing technologies, thus allowing to extend the lifespan of Moore'slaw beyond the lifetime of silicon technology.Broader Impact.The broader impact of this SGER effort will be achieved by educating science andengineering graduates who will be the main driving force for future advances in futurecomputing technologies. Students involved in this project will learn a broad range of knowledgein molecular engineering and first-principles device modeling. This project will serve to attractbrilliant minds, to train and promote young talented students with the aim to reinforce the scienceand engineering workforce.In addition to educational activities, this synergistic effort in theory/simulation will advanceour understanding the fundamental mechanisms of electron transport in molecular nanostructuresand to establish predictive structure-property relationships between molecular structure andelectrical device characteristics. This knowledge base is important for practical implementationof the next generation of computing hardware based on molecular components aimed atachieving lightweight, flexible circuits with low energy consumption and high densityinformation storage.