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

非线性单分子器件的基本原理作为未来计算技术的基石本SGER提案旨在探索新型纳米电子单分子器件的理论基础。这一努力的主要驱动力是实现单个有机分子的独特电子特性，可以用来实现电子电路的新元件，作为传统硅基cmos技术的替代品。本提案的主要目标是开发计算工具，并将其应用于基于电子传递的第一性原理理解的分子结构的器件建模和智能设计。将探索一系列具有特定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输运将被研究。对这些分子构建块的电特性的基本理解将用于探索分子结构的智能设计。基于其原子和电子性质的分子纳米电子元件的电学行为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性质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。拟议的研究计划解决了NSF EMT计划的目标，即探索未来计算技术的新功能，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。SGER努力的更广泛影响将通过教育科学和工程毕业生来实现，这些毕业生将成为未来计算技术进步的主要推动力。参与本项目的学生将学习分子工程和第一性原理器件建模方面的广泛知识。这项计划旨在吸引优秀人才，培养和促进青年才俊，以加强理工科人才队伍。除了教育活动，这种理论/模拟的协同努力将促进我们对分子纳米结构中电子传输的基本机制的理解，并在分子结构和电气器件特性之间建立预测的结构-性质关系。该知识库对于基于分子组件的下一代计算硬件的实际实现非常重要，这些硬件旨在实现具有低能耗和高密度信息存储的轻量化，柔性电路。

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.