CAJ | 학술논문

采用密度泛函理论下的平面波赝势方法，建立GaAs及Pr -GaAs模型并对其能带结构与吸收光谱进行计算。结果表明稀土Pr的4f态电子使得GaAs的能带结构发生改变，价带电子跃迁至导带所需的激发能减小，吸收光谱发生红移，从而提高了GaAs作为光电材料时对太阳光的利用率。
채용밀도범함이론하적평면파안세방법，건립GaAs급Pr -GaAs모형병대기능대결구여흡수광보진행계산。결과표명희토Pr적4f태전자사득GaAs적능대결구발생개변，개대전자약천지도대소수적격발능감소，흡수광보발생홍이，종이제고료GaAs작위광전재료시대태양광적이용솔。
Based on First -principles within density -functional theory ,we establish models of pure GaAs and Pr doped GaAs .Then we calculate the band structures and absorption spectra .The results show that Pr changes the band structure of GaAs ,w hich makes the excitation energy of valence band e-lectron less and absorption spectra red shift ,and photoelectric property of GaAs is better .