稀土Er掺杂β-FeSi2光电特性研究

Study on photoelectric properties of β-FeSi2 doped with Er

摘要:

采用第一性原理的赝势平面波方法对β-FeSi2掺杂稀土元素铒（Er）的光电特性进行了计算与分析. 计算结果表明：Er掺杂后，β-FeSi2晶胞体积变大，且Er掺杂后更倾向于置换FeII的Fe原子. 对能带结构分析可知，掺入Er后费米能级附近的能带结构变得平缓，Er置换Fe导致费米能级向下移入价带中，带隙明显变窄. 掺杂Er原子明显提高了静态介电常数，降低了吸收系数峰值，说明Er掺杂后材料的光电特性发生了变化.

Abstract:

By using plane wave pseudopotential method based on the first principles, the optoelectronic properties of β-FeSi2 doped with Er are calculated and analyzed. The calculation results show that: after Er doped, the cell volume increases, and Er tends to replace the FeII atom. The analysis of band structure after incorporation of Er near the Fermi level becomes smoothly, and the Fermi level moves down into the valence band, the band gap narrows significantly. The static dielectric constant improves significantly, but the peak of absorption coefficient decreases significantly. These results indicate that the optoelectronic properties of β-FeSi2 change with Er doped.