真空电子技术Issue(1)：54-58,5.DOI:10.16540/j.cnki.cn11-2485/tn.2026.01.08
立方氮化铝(111)/金刚石(111)异质结特性的第一性原理计算
Band Structure and Electronic Properties of Cubic AluminumNitride(111)/Diamond(111)Heterojunction Investigated by First Principles Calculation
程奕赫 1李鹏雨 1刘庆彬 1何泽召 1蔚翠 1冯志红 1周承敏2
作者信息
- 1. 中国电子科技集团公司第十三研究所 固态微波器件与电路全国重点实验室,石家庄 050051
- 2. 军工保密资格审查认证中心,北京 100089
- 折叠
摘要
Abstract
Based on first-principles calculations,this study systematically investigates the interface properties of heterojunction formed by cubic aluminum nitride(c-AlN)and diamond.The calculated valence and conduction band offsets are 1.20 eV and 1.93 eV,respectively,indicating the c-AlN(111)/diamond(111)heterojunction exhibits a staggered(type-II)band alignment.The results of interface charge transfer show that the electron density at the c-AlN(111)/diamond(111)interface is localized near the center of the C-N bonds,forming non-polar covalent bonds.Furthermore,the magnitude of the transferred charge density is on the order of 1010 cm-2.This paper reveals,at the atomic scale,the band alignment mechanism and charge transfer characteristics of the c-AlN(111)/diamond(111)heterojunction,providing guidance for designing and tuning the band alignment and carrier transport properties of high-performance AlN/diamond heterojunction.关键词
金刚石/立方氮化铝/第一性原理/异质结Key words
Diamond/Cubic Aluminum Nitride/First-Principles/Heterojunction分类
数理科学引用本文复制引用
程奕赫,李鹏雨,刘庆彬,何泽召,蔚翠,冯志红,周承敏..立方氮化铝(111)/金刚石(111)异质结特性的第一性原理计算[J].真空电子技术,2026,(1):54-58,5.
