金属掺杂氮化铜晶体的原位合成及其导电机理研究

The main purpose of the project is to obtain the conductive mechanism of metal doped copper nitride (Cu3N) material by experiments combined with theoretical calculations.In particular, the relationship between the structure and properties of the semiconductor material will be studied.The metal doped Cu3N will be prepared using in-situ synthesis method at high temperature and high pressure with copper salts (oxide), nitrides, matel salts,etc. as raw materials. The microstructure, composition, and electrical properties of the metal doped Cu3N will be tuned effectively by changing the stoichiometry of raw materials and synthesis conditions. The crystal structure parameters, composition, and electrical properties of the metal doped Cu3N will be characterized by X-ray single crystal diffraction technique (XRD), Scanning tunneling microscope (STM), Hall effect tester, and so on. The relationship between chemical composition, crystal structure parameters, and electrical properties of the metal doped Cu3N will be analyzed. Based on the experimental results，the large crystal package model of metal doped Cu3N will be established by the SIESTA software, which is based on the Density Functional Theory. Based on the calculation results of band structure，carrier transport model will be established by the quantum transport theory. The electronic transport properties of metal doped Cu3N will be calculated, and the intrinsic relationship between crystal structure parameters, composition, and electronic properties of the metal doped Cu3N will be explored. According to simulation results, metal doped Cu3N will be prepared by in-situ method, and the crystal conductive mechanism of metal doped Cu3N will be clarified.Then, the scientific connotation of the semiconductor crystal material conductive phenomenon will be revealed.

项目采用实验与理论相结合的方法，研究金属掺杂氮化铜（Cu3N）晶体结构与性能之间的内在关系，探讨其导电机理。以铜盐和氮化剂为原料，金属盐为掺杂剂，在高温、高压下原位合成金属掺杂Cu3N晶体，通过改变合成原料、掺杂剂等的化学配比及合成技术条件，实现对金属掺杂Cu3N晶体的结构参数、组分的有效调控。利用XRD、STM及霍尔效应仪等分析样品的结构参数、组分与电学性能参数，并对它们之间的关系进行详细研究。在实验研究结果的基础上，基于密度泛函理论，应用SIESTA软件建立金属掺杂Cu3N超胞模型，计算其能带结构；基于量子输运理论，建立金属掺杂Cu3N载流子输运模型，进行电输运特性的理论计算，分析金属掺杂Cu3N晶体的结构参数、组分与电输运性能间的内在联系。根据理论计算结果，原位合成金属掺杂Cu3N晶体，进行深入研究，阐明金属掺杂Cu3N晶体的导电机理，进而揭示半导体晶体材料导电现象的有关科学内涵。

该项目采用实验与理论研究相结合的方法，研究了金属掺杂氮化铜（Cu3N）晶体结构参数与性能间的内在关系，探索其导电机理。通过改变实验制备工艺参数及掺杂等技术手段，实现了对Cu3N晶体的结构参数、组分的有效调控。采用SEM、AFM、XPS、XRD以及UV-Vis、荧光磷光光谱仪、霍尔效应测试仪等分析测试手段对金属掺杂Cu3N的表面形貌、晶体组分、晶格常数和晶粒尺寸以及光学、电学性能等参数进行了表征、分析，并对其结构和性能之间的关系进行了深入的分析。项目着重研究了Ag、Pb等金属掺杂Cu3N晶体结构与光学、电学性能之间的关系。结合实验研究结果，采用CASTEP软件建立金属掺杂Cu3N结构模型，计算其能带结构，分析了金属掺杂Cu3N晶体结构参数、组分与能带结构间的联系。通过研究掺杂金属原子在Cu3N晶格中占位情况及不同温度、磁场下Cu3N霍尔系数变化等，得到了金属掺杂Cu3N的载流子浓度、迁移率、寿命及能级缺陷等一些重要电学性质参数与晶体结构及组分的关系，深入探讨了Cu3N晶体的导电机理。在本项目的支持下，项目研究成果在”Journal of physics D: Applied Physics”和“RSC Advances”等学术期刊发表论文18篇（其中SCI源刊17篇），申请发明专利2项，很好地完成了项目的研究任务，培养硕士研究生7名、青年教师2人，项目组的科研能力得到了明显的提升。

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