含节点的低维纳米输运体系电子声子输运机制及节点对输运性质的影响研究

项目名称： 含节点的低维纳米输运体系电子声子输运机制及节点对输运性质的影响研究

项目编号： No.11304276

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 全军

作者单位： 湛江师范学院

项目金额： 25万元

中文摘要： 低维纳米输运体系中介观向宏观过渡的节点区域中电子、声子输运行为对体系电学和热学性质有显著影响，但在以往研究中往往被忽略，导致理论预言与实验结果出入较大。本项目拟构建能有效反映节点影响的统一体、子系统耦合及扩展子系统耦合三种输运模型。针对统一体和子系统模型，分别采用纳米结构自洽输运理论结合winger函数方法和非平衡态格林函数研究其电子输运；在子系统模型电子输运研究基础上，结合第一性原理方法研究扩展子系统模型的热电特性。重点讨论节点几何构型、外场等对体系输运特性的影响。在考虑掺杂、尺寸等因素后，模拟碳纳米管和硅基纳米线阵列的输运过程，检验、完善理论模型和相应方法。通过本项目的研究可望得到能有效处理含节点的低维纳米输运体系中电子声子输运的理论和方法，阐明节点区电子声子输运行为及其对体系电学和热学特性的影响机制，探索提高纳米器件性能的可能途径和方法，为高性能纳米器件的设计和制备提供基础科学依据。

中文关键词： 低维纳米结构；电子输运；电导率；声子输运；热导率

英文摘要： The transport of the electrons and phonons in contacts region, where the transition area from mesoscopic to macroscopic in low-dimensional nanometer transport system, has significant effect on the electronic and thermal properties of the system, but in previous researches the effect was frequently ignored, which led to obvious difference between the theoretical predictions and experimental results. In this project we will employ three models, e.g. uniform system, coupling subsystem and extended coupling subsystem, which can illustrate the effect of contacts. To the uniform system and the coupling subsystem, we adopt the self-consistent electron transport theory for nanometer structure combined the Winger Function, Non-Equilibrium Green Function, respectively to study the electron transport properties. Basing on the results given the coupling subsystem, we combine the first-principles method and discuss the thermoelectricity of the extended coupling subsystem. Our discussion will center on the effect of the geometric configurations of contacts and external fields on the transport properties. In consideration of the doping and size effect, we will simulate the transport in the carbon nanometer tube and Si nanometer wire array, by these ways to verify and improve the theories and approaches. The main aim is to deve

英文关键词： low-dimensional nano-structure；electron transport；conductivity；phonon transport；thermal conductivity