摘要
近年来,研究发现应变工程可以显著改变金刚石电学特性,这为其在半导体和传感器等领域的应用提供了新的可能性。基于此,本文利用第一性原理密度泛函理论对几种不同应变(静水压、单轴、双轴)下金刚石的能带结构和电子态密度进行了系统的研究,发现这三种应变均未改变金刚石间接带隙半导体特性。静水压下,金刚石带隙随着压缩应变的增加而增加,但随着拉伸应变的增加而减小,带隙随应变的变化基本接近线性。单轴应变下,带隙的变化趋势与静水压情况下类似,但是拉伸应变对带隙的调控更加显著。双轴应变下,无论拉伸或压缩应变,金刚石带隙均随着应变的增加而明显减小。期望本文的理论研究结果为后续的实验研究提供一定的理论支撑。
In recent years,research has found that strain engineering can significantly alter the electrical properties of diamond,opening up new possibilities for its applications in semiconductors,sensors,and other fields.Therefore,this study systematically investigates the band structure and elec-tronic density of states of diamond under various strains(hydrostatic,uniaxial,and biaxial)using firstprinciples density functional theory.The results show that none of these three types of strain change the indirect bandgap semiconducting characteristic of diamond.Under hydrostatic pressure,the band-gap of diamond increases with compressive strain but decreases with tensile strain,exhibiting an ap-proximately linear relationship with strain.Under uniaxial strain,the trend in bandgap variation is simi-lar to that under hydrostatic pressure,but tensile strain has a more pronounced effect on bandgap mod-ulation.Under biaxial strain,the bandgap of diamond decreases significantly with increasing strain,re-gardless of whether the strain is tensile or compressive.It is expected that the theoretical findings of this study will provide a foundation for subsequent experimental research.
作者
李鹏飞
陈佳乐
姚毅旭
郑英奎
LI Pengfei;CHEN Jiale;YAO Yixu;ZHENG Yingkui(Key Laboratory of Materials Physics,Institute of Solid State Physics,Chinese Academy of Sciences,Hefei,230031,CHN;Institute of Microelectronics,Chinese Academy of Sciences,Beijing,100029,CHN)
关键词
金刚石
应变工程
能带结构
电子态密度
第一性原理计算
diamond
strain engineering
band structure
electronic density of states
first-principle study
