金刚石是重要的第三代半导体材料之一，无法实现浅施主掺杂高电导n型金刚石是制约其发展的瓶颈问题，是金刚石领域没有解决的关键科学问题。传统的磷或硫等掺杂因为能级深、载流子迁移率低等原因，无法满足金刚石电子器件应用要求。本项目拟设计新掺杂方案，以氮-硫（N-S）共掺杂等方法实现金刚石的浅施主n型掺杂。通过基于密度泛函理论的第一性原理计算，预测得到若干可能的浅施主n型新掺杂方式；以微波等离子体化学气相沉积（CVD）开展n型掺杂金刚石单晶生长研究。通过优化生长及掺杂参数，调制掺杂浓度和比例，同时提高晶体质量、降低本征缺陷、减少各种补偿效应，并探索高温、高压等后处理的调制作用，提升n型掺杂导电特性。通过霍尔效应等方法测量n型掺杂的电学参数，进一步制作半导体金刚石pn结，获得整流特性。本项目的实施，将为解决制约金刚石在半导体领域应用的核心瓶颈问题，提供理论依据和实验数据，推动金刚石电子器件的研发和应用。

Diamond is one of the most important third-generation semiconductor materials. The difficulty in realizing high-conductivity n-type diamond with shallow donor level is the bottleneck that restricts its development, and it is the key scientific problem that has not been solved for a long time in the field of diamond. Traditional n-type doping by phosphorus or sulfur cannot meet the requirements of diamond-based electronic semiconductor devices due to deep energy levels and low carrier mobility. This project intends to design a new doping scheme to achieve shallow level doping of n-type diamond by nitrogen-sulfur (N-S) co-doping and/or other methods. The density functional theory based on first principles calculations will be performed to predict several potential dopant candidates with shallow donor level to realize n-type doping. By microwave plasma chemical vapor deposition (CVD), the n-type doped single crystal diamonds are fabricated. For modulating the doping concentration and proportion, improving the crystal quality, reducing intrinsic defects and various compensation effects, the doping parameters are optimized during the CVD process, in addition to high-temperature and/or high-pressure prost-treatments. Analysis techniques (Hall effect, I-V rectification, etc) are performed to examine the conductive characteristics of n-type doping for the confirmation of shallow level doping. The implementation of this project will provide theoretical basis and experimental data for solving the core bottleneck problem restricting the realizing diamond-based devices, and will open the door for practical applications of diamond in the semiconductor fields.