학술논문
稀土元素Lu,Sc掺杂GaN光电特性的第一性原理研究 / First-principles study on the optoelectronic properties of rare-earth elements Lu and Sc doped GaN
Document Type
Academic Journal
Author
Source
原子与分子物理学报 / Journal of Atomic and Molecular Physics. 41(1):161-167
Subject
Language
Chinese
ISSN
1000-0364
Abstract
基于密度泛函理论,采用广义梯度近似(GGA+U)平面波超软赝势方法,计算了本征GaN和稀土元素Lu、Sc掺杂GaN体系的电子结构和光学性质.结果表明:计算得到本征GaN的禁带宽度为3.37 eV,与实验值(3.39 eV)接近.Lu掺杂后GaN体系带隙变窄,而Sc掺杂后诱导了深能级杂质,带隙变宽,但仍为直接带隙半导体.掺杂后体系均发生畸变,晶格常数和体积增大,且在费米能级附近产生杂质带.Lu、Sc掺杂GaN体系的静态介电常数较本征GaN(4.50)均有所增大.Lu、Sc掺杂后体系介电常数虚部整体左移,光吸收边往低能方向移动,发生了红移现象.计算结果对稀土元素Lu、Sc掺杂GaN高压光电材料的开发和研究提供了理论依据.
Based on density functional theory,the generalized gradient approximation(GGA+U)plane wave supersoft pseudopotential method was used to calculate the electronic structures and optical properties of intrinsic GaN and rare earth elements Lu and Sc doped GaN systems.The calculated band gap of intrinsic GaN is 3.37 eV,which is close to the experimental value(3.39 eV).After Lu doping,the band gap of the GaN system is narrowed,while Sc doping induces deep-level impurities and the band gap widens,but it is still a direct band gap semiconductor.The lattice constants and volume increase,and the impurity band is generated near the Fermi level.The static dielectric constants of Lu and Sc doped GaN systems are higher than those of intrinsic GaN(4.50).The imaginary part of the electric constant after Lu or Sc doping shifts to the left as a whole,and the light absorption edge moves to the low-energy direction,resulting in a red-shift phenomenon.The calculation results provide a theoretical basis for the development and research of rare earth elements Lu and Sc doped GaN high-voltage optoelectronic materials.
Based on density functional theory,the generalized gradient approximation(GGA+U)plane wave supersoft pseudopotential method was used to calculate the electronic structures and optical properties of intrinsic GaN and rare earth elements Lu and Sc doped GaN systems.The calculated band gap of intrinsic GaN is 3.37 eV,which is close to the experimental value(3.39 eV).After Lu doping,the band gap of the GaN system is narrowed,while Sc doping induces deep-level impurities and the band gap widens,but it is still a direct band gap semiconductor.The lattice constants and volume increase,and the impurity band is generated near the Fermi level.The static dielectric constants of Lu and Sc doped GaN systems are higher than those of intrinsic GaN(4.50).The imaginary part of the electric constant after Lu or Sc doping shifts to the left as a whole,and the light absorption edge moves to the low-energy direction,resulting in a red-shift phenomenon.The calculation results provide a theoretical basis for the development and research of rare earth elements Lu and Sc doped GaN high-voltage optoelectronic materials.