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。
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 .
参考文献
| [1] | LI Dapeng,QU Jiuhui.The progress of catalytic technologies in water purification:a review[J].环境科学学报（英文版）,2009(06):713-719. |
| [2] | J. Blanco;S. Malato;P. Fernandez-Ibanez;D. Alarcon;W. Gernjak;M.I. Maldonado .Review of feasible solar energy applications to water processes[J].Renewable & sustainable energy reviews,2009(6/7):1437-1445. |
| [3] | L. A. Klinkova;V. I. Nikolaichik;N. V. Barkovskii .Thermal Stability of Bi_2O_3[J].Russian Journal of Inorganic Chemistry,2007(12):1822-1829. |
| [4] | Eberl J;Kisch H .Visible lighttphoto-oxidations in the presence of alpha-Bi2 O3[J].Photochemical & Photobiological Sciences,2008,7:1400-1406. |
| [5] | Huang Lei;Li Guangshe;Yan Tingjiang et al.Uncovering the structural stabilities of the functional bismuth contai-ning oxides:a case study of α-Bi2 O3 nanoparticles in aqueous solution[J].New Journal of Chemistry,2011,35:197-203. |
| [6] | Zhang LS;Wang WZ;Yang JO;Chen ZG;Zhang WQ;Zhou L;Liu SW .Sonochemical synthesis of nanocrystallite Bi2O3 as a visible-light-driven photocatalyst[J].Applied Catalysis, A. General: An International Journal Devoted to Catalytic Science and Its Applications,2006(0):105-110. |
| [7] | 龚昌杰,高攀,柳清菊.Pt掺杂锐钛矿相TiO2光催化剂的微观机理研究[J].功能材料,2011(06):1123-1126. |
| [8] | 侯清玉,张振铎,李聪.Sm掺杂对锐钛矿TiO2电子寿命和红移影响的第一原理研究[J].功能材料,2012(19):2599-2604. |
| [9] | Wan Ze;Feng Famei;Li Jianzhang et al.Fabrication of Pr-doped Bi2 O3 with enhanced photocatalytic performance under visible light[J].Advanced Materials Research,2012,550:169-199. |
| [10] | Wu, S.;Fang, J.;Xu, W.;Cen, C. .Hydrothermal synthesis, characterization of visible-light-driven α-Bi_2O_3 enhanced by Pr~(3+) doping[J].Journal of Chemical Technology & Biotechnology,2013(10):1828-1835. |
| [11] | Evarestov R A;Shapovalov V O;Veryazov V A .Elec-tronic structure and chemical bonding in Bi2 O3[J].Physica Status Solidi B,1994,183:15-17. |
| [12] | Sorescu M;Diamandescu L .Nanocrystalline rhomobohe-dral In2 O3 synthesized by hydrothermal and postanneal-ing pathway[J].Journal of Materials Science,2004,39:675-679. |
| [13] | Cui XY;Medvedeva JE;Delley B;Freeman AJ;Newman N;Stampfl C .Role of embedded clustering in dilute magnetic semiconductors: Cr doped GaN[J].Physical review letters,2005(25):6404-1-6404-4-0. |
| [14] | John P P;Mel I .Physical content of the exact Kohnsham orbiat energies:band gaps and derivative discontinuities[J].Physical Review Letters,1983,51:1884-1887. |
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