低维黑磷/类黑磷纳米材料的半导体及光电性质调控的计算模拟研究

项目名称： 低维黑磷/类黑磷纳米材料的半导体及光电性质调控的计算模拟研究

项目编号： No.21503195

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： 马志楠

作者单位： 中北大学

项目金额： 21万元

中文摘要： 光电材料在环境、军事、科技等领域中有着非常高的应用价值。本项目拟利用密度泛函方法研究不同的改性手段对低维黑磷/类黑磷纳米材料半导体及光电性质的调控作用。主要的研究对象为改性后的黑磷及SnSe、SnS、GeSn、GeS等IV-VI 族纳米片/带/管。拟用于建模的改性手段为化学修饰、构建异质结、掺杂不同种类元素、引入缺陷等。通过计算能带结构及光吸收等性质，了解性能调控的效果；计算电荷密度、态密度，揭示不同改性手段对这一类材料的影响机理，探索通用而有效的调控手段。对改性后的材料施加应力、外加电场等条件以改变其电子性质，达到进一步的调控目的。最终为低维黑磷及类黑磷纳米材料的研究应用提供理论依据，并对实验方向提供指导。

中文关键词： 黑磷；四；六族化合物；纳米材料；光电性质；密度泛函理论（DFT）

英文摘要： 　　Photoelectric materials possess great application value in many fields, like environment, military, science and technology. This project would investigate the effect of different modification methods on the semiconducting and photoelectric properties of black phosphorus and black phosphorus-like nanomaterials by density functional theory. The modified nanosheets, nanoribbons and nanotubes of black phosphorus and IV-VI group (like SnSe, SnS, GeSn, GeS et al) are the objects of study. The modification methods are chemical modification, constructing heterojunction, doping different elements and introducing defects. The effects of different modification methods could be understood by calculating the band structure and light absorption properties. Charge density, density of states would also be investigated for revealing the mechanism of the effect of different modification methods on the photoelectric properties and exploring the general method. The strain and electric field could be applied on the modified nanomaterials for further controlling the electronic properties. Eventually, the purpose of this project is providing the theory basis for the research and application of low dimensional black phosphorus and black phosphorus-like nanomaterials and giving the guidance on experimental direction.

英文关键词： black phosphorus;IV-VI group compound;nanomaterial;photoelectric property;density functional theory