CAJ | 학술논문

采用基于密度泛函理论的第一性原理平面波超软赝势方法研究了 Pr 掺杂α-Bi2 O3的晶体结构、电子结构和光学性质，结果表明 Pr 掺杂α-Bi2 O3后， Pr4f轨道发生分裂，高能轨道进入导带并与 O2p、Bi6p轨道发生作用，低能轨道进入禁带形成新的杂质能级，从而使得禁带宽度减小，光吸收带边发生红移，理论计算结果与文献报道的实验结果一致，较好地阐明了 Pr掺杂提高α-Bi2 O3光催化性能的机理。
채용기우밀도범함이론적제일성원리평면파초연안세방법연구료 Pr 참잡α-Bi2 O3적정체결구、전자결구화광학성질，결과표명 Pr 참잡α-Bi2 O3후， Pr4f궤도발생분렬，고능궤도진입도대병여 O2p、Bi6p궤도발생작용，저능궤도진입금대형성신적잡질능급，종이사득금대관도감소，광흡수대변발생홍이，이론계산결과여문헌보도적실험결과일치，교호지천명료 Pr참잡제고α-Bi2 O3광최화성능적궤리。
The crystal structures,electronic structures and optical properties ofα-Bi2 O3 doped with Pr have been investigated using density functional theory based on first-principles ultrasoft pseudopotential method.The cal-culated results showed that Pr4f orbital split in two,high-energy orbit appeared in the conduction band ofα-Bi2 O3 and hybridized with O2p,Bi6p orbitals,low-energy orbit appeared in the forbidden band and formed a new impurity levels.The narrowed band gap and red-shift of light absorption edge,the theoretical calculation re-sults were consistent with that of the experiment stuy reported,and gave a good mechanism interpretation to the photocatalytic enhancement Pr-dopedα-Bi2 O3 .