Computational modeling of nanoelectronic-based gas sensors

这项研究的目的是揭示纳米电子器件可以感知气体分子的基本机制，并探索提高这种纳米传感器性能的方法。纳米线(例如，纳米管、纳米带等)的导电性会随着气体分子的吸附而发生巨大的变化。这种电导调制可以作为高效气体传感的基础。将纳米传感实验的结果归因于可能的机制组合，如电荷转移和偶极相互作用，是复杂的。因此，理论/计算模型可以为纳米电子器件的气体传感科学提供必要的洞察。智力优势：使用精确的从头计算计算机模拟和量子输运计算，这项研究试图澄清可能的电导调制机制的作用。这项研究纳入了温度效应，以便与实验进行有意义的比较。除了简单的纳米线，还考虑了其他可能的提高传感性能的候选者。这些包括功能化和栅极纳米线，以及机械应力下的纳米线。更广泛的影响：该项目的方法论涉及纳米电子器件性能的一般机制。了解官能化、杂质、机械变形和温度效应在纳米电子器件传输中的作用对于它们的真实表征和设计是非常有价值的。该项目特别针对代表性不足的学生和潜在的学生，通过定期的大学预科示范和外联计划。特别的基于网络的演示，使用吸引人的计算机模拟快照和剪辑，使公众能够了解基于纳米电子的气体传感器的基本原理、结果和好处。

The objective of this research is to reveal the basic mechanisms by which nanoelectronic devices can sense gas molecules, and to explore procedures for improving the performance of such nanosensors. The conductance of nanowires (e.g., nanotubes, nanoribbons, etc.) can change drastically upon the adsorption of gas molecules. This conductance modulation can be a basis for efficient gas sensing. Attributing the results of nanosensing experiments to a combination of possible mechanisms, such as charge transfer and dipole interactions, is complicated. Theoretical/computational models can therefore provide essential insight on the science of gas sensing by nanoelectronic devices.Intellectual merit: Using accurate ab initio computer simulations and quantum transport calculations, this research seeks to clarify the roles of possible conductance modulation mechanisms. The research incorporates temperature effects so as to make meaningful comparisons with experiments possible. In addition to simple nanowires, other possible candidates for improved sensing performance are also considered. These include functionalized and gated nanowires, as well as nanowires under mechanical stress. Broader impacts: The methodology of this project concerns the general mechanisms underlying the performance of nanoelectronic devices. Understanding the roles of functionalization, impurities, mechanical deformations, and temperature effects on transport through nanoelectronic devices is invaluable towards their realistic characterization and design. The project especially targets underrepresented students and potential students through regular precollege demonstrations and outreach programs. Special web-based presentations, using attractive computer simulation snapshots and clips, make the basic principles, outcomes, and benefits of nanoelectronic-based gas sensors accessible to the general public.