类石墨烯氮化物纳米带电子输运性质的模拟与调控

项目名称： 类石墨烯氮化物纳米带电子输运性质的模拟与调控

项目编号： No.11304084

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： 安义鹏

作者单位： 河南师范大学

项目金额： 25万元

中文摘要： 传统电子器件的微型化引起科学家们对纳米电子器件的广泛关注。奇特的石墨烯或类石墨烯纳米结构已成为当今研究热点之一，在纳米电子器件领域具有广泛应用前景。类石墨烯氮化物纳米结构可能具有诸多优于石墨烯的奇特性质。本项目拟采用密度泛函理论和非平衡格林函数量子输运理论，系统探究一维类石墨烯氮化物纳米带(BNNRs, AlNNRs和GaNNRs)的电子结构、磁性结构以及电子(自旋)输运特性。分别讨论不同带宽，以及缺陷、掺杂、边缘结构裁剪、悬挂键、加氢或氟原子饱和、吸附气体分子等方法对扶手椅型和锯齿型两类氮化物纳米带的电子结构、磁性结构和电子(自旋)输运性质的影响。并据此调控氮化物纳米带的电学特性，使其表现出如负微分电阻特性、整流效应、开关效应、气体传感器效应、场效应晶体管效应、自旋过滤效应等功能特性，以期在将来的纳米电子器件领域发挥潜在应用。

中文关键词： 类石墨烯结构；氮化物纳米带；电子输运；纳米器件；负微分电阻

英文摘要： Nano-electronic devices are of great concern to scientists, with the miniaturization of traditional electronic devices. Novel graphene or graphene-like nano-structure has become one of the hot research topics, and has high applicable potential in nano-electronic device fields. Graphene-like Nitride nano-structures could have a series of novel properties better than graphene. In this project, the density function theory and non-equilibrium Green's function theory would be used to systematically investigate the electronic and magnetic structures, as well as the electronic (spin) transport properties of 1D graphene-like Nitride nanoribbons (i.e., BNNRs, AlNNRs, and GaNNRs). Some factors influencing on the electronic and magnetic structures, as well as the electronic (spin) transport properties of the two armchair and zigzag Nitride nanoribbons would be discussed, e.g., width, defect, doping, edge structures, dangling bond, hydrogenation, fluorination, and adsorbing gas molecules, etc. Based on these methods, the electrical properties of Nitride nanoribbons would be adjusted, in order to show some novel functional properties, e.g., negative differential resistance, rectifying, switching, gas sensor, field effect transistor, spin filtering, etc., which are expected to be used in the future nano-electronic device fiel

英文关键词： Graphene-like；Nitride nanoribbons；Electronic transport；Nano-devices；Negative differential resistive