CAJ | 학술논문

基于密度泛函理论的第一性原理平面波超软赝势方法，用广义梯度近似（GGA）PBE 交换相关泛函，研究稀土Ce掺杂的SnO2材料能带结构和光学性质，对纯SnO2和掺杂后的能带结构、态密度以及光学性质进行了分析对比。结果表明，掺杂后材料均属直接跃迁半导体， Ce的4f轨道进入导带使导带底向低能端移动，禁带宽度变小，吸收光谱与介电函数虚部谱线相对应，吸收谱发生红移，峰强减弱，各峰值与电子跃迁吸收有关。因此，本文可对接下来的实验研究有一定借鉴作用。
기우밀도범함이론적제일성원리평면파초연안세방법，용엄의제도근사（GGA）PBE 교환상관범함，연구희토Ce참잡적SnO2재료능대결구화광학성질，대순SnO2화참잡후적능대결구、태밀도이급광학성질진행료분석대비。결과표명，참잡후재료균속직접약천반도체， Ce적4f궤도진입도대사도대저향저능단이동，금대관도변소，흡수광보여개전함수허부보선상대응，흡수보발생홍이，봉강감약，각봉치여전자약천흡수유관。인차，본문가대접하래적실험연구유일정차감작용。
In this paper we used the first-principles full potential linearized augmented plane wave method to investigate the band structure, density of states as well as the optical properties of SnO2, intrinsic and doped with Ce separately. For the exchange-correction energy we employed the generalized gradient approximation ( GGA ) in the PBE ( Perdew , Burke and Ernzerhof ) form . We find that the 4f orbit of Ce inserts into the conduction band , which leads to the shift of the conduction band bottom to lower energy zone and narrowing of band gap. Meanwhile, SnO2 and doped structures are obviously different. For the optical properties, the absorption coefficient of Ce doped SnO2 are higher than those of intrinsic SnO2 in visible region and the structure present red-shift . Finally , it is expected that our results may inspire the future experimental research .