栅极调制的气体传感器量子输运特性的理论研究

项目名称： 栅极调制的气体传感器量子输运特性的理论研究

项目编号： No.11504395

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 胡亦斌

作者单位： 中国科学院上海技术物理研究所

项目金额： 20万元

中文摘要： 气体传感器是一个具有巨大应用背景和广阔市场的研究领域，根据目前气体传感器领域的热点研究方向，本项目计划从理论上研究吸附温室气体的石墨烯气体传感器的量子输运特性。本项目是利用第一性原理计算方法结合非平衡格林函数方法，通过结构弛豫、电子结构计算和量子输运计算，探索温室气体分子在石墨烯气体传感器表面的吸附行为和量子输运特性以及栅极电压对这些物理特性的调制作用。通过分析计算结果，探索不同温室气体分子改变石墨烯气体传感器量子输运特性的起源，掌握其物理图像和变化规律。并且以此为基础，探索多种温室气体分子在石墨烯气体传感器表面的吸附行为以及其量子输运特性，寻找石墨烯气体传感器区分不同分子和不同浓度的方法和途径，为今后石墨烯气体传感器的广泛应用打下理论基础。

中文关键词： 量子输运；第一性原理；栅极调制；气体传感器

英文摘要： Gas sensor is a research field with huge application background and marketing. Based on current hot topics in gas sensor field, this proposal will plan to research the quantum transport of graphene gas sensor with the absorption of greenhouse gases in theory. The theoretical method used in this proposal is first principle method combined with non-equilibrium Green’s functions. According to the result of structural relaxation, electronic structure calculation, and quantum transport calculation, we investigate the absorption behavior of greenhouse gases on the surface of graphene gas sensor, quantum transport of graphene gas sensor with the absorption of greenhouse gases and the tuning effect when gate voltage applies on the graphene gas sensor. We investigate the origin of quantum transport’s change when graphene gas sensor absorbs different greenhouse gases, understand physical picture and grasp change rule. Based on above result, we investigate the behavior of multiple gases on the graphene gas sensor, find the method how to distinguish different type and density of gases absorbed on graphene gas sensor, and build theoretical fundamental for the future application of graphene gas sensor.

英文关键词： quantum transport;first principles;gate tuned;gas sensor