宽带隙氮/氧化物广义掺杂规则及对载流子特性的调控研究

项目名称： 宽带隙氮/氧化物广义掺杂规则及对载流子特性的调控研究

项目编号： No.11304288

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： 李冲

作者单位： 郑州大学

项目金额： 25万元

中文摘要： 本课题利用第一性原理计算方法研究氮/氧化物半导体广义的掺杂规则及其对载流子特性的影响。首先研究二元和三元氮/氧化物掺杂点位置选择规则，稀土和过渡金属原子掺杂选择规则，阴阳离子对补偿掺杂选择规则及它们在应力和量子限域效应下的变化特征，给出广义的掺杂规则。在此基础上进一步研究上述规则和条件对氮/氧化物载流子特性的调控与改良：主要表现在氮/氧化物的价带和导带带边附近电子结构的变化规律，带隙中施受主杂质态的变化规律及所扮演的稳定角色（表面活性剂角色和氢原子），平衡生长条件下不同掺杂和缺陷对载流子特性的影响，给出调控氮/氧化物光电特性的优化方案。最后研究氮氧化物之间形成异质结及它们与单层半导体形成p-n节，包括硼氮片，石墨烯/炔，硅烯等，探讨不同带阶，组分比例和应力对光电性能的影响，本课题将对实验上通过掺杂调控氮/氧化物材料的光电性能提供理论指导，促进功能化器件的研究开发。

中文关键词： 宽带隙氮化物/氧化物；掺杂；电子和磁性调控；应力和化学修饰调控；电子相变

英文摘要： Using first-principles calculations based on density functional theory，we study the general rule to select doping sites for nitrides/oxides and their tunable carriers properties. First, we study the selection rule of typical doping sites for binary and ternary n-type nitrides/oxides, selection rule of rare earth and transition metal and compensation anion and cation pairs, as well as the effect of strain and quantum confinement on such doping rule and conditions. Based on the former investigations, we further study how do the doping rule and conditions affect the carriers properties，especially on electricity properties: these investigations mainly focus on the band edge properties changing trend of condition band and valence band of nitrides/oxides, what role of different donor and acceptor states plays in the band gap or edges, especially the role of surfactant, and the effect of variable defects and impurities on the photo electricity properties at equilibrium growth conditions. Then we will give an optimized rule to improve the photo electricity properties for nitrides/oxides. At last, we investigate on the p-n junction properties comprised with nitrides and oxides as well as single layer semiconductor, including BN sheet, graphyne, and silicene. Also, we probe into the band offset between different materials

英文关键词： wide band gap oxides and nitrides；doping；electronic and magnetic tuning；strain and chemical decorating tuning；electronic transition