欢迎登录材料期刊网

材料期刊网

高级检索

利用基于密度泛函理论(DFT)的第一性原理平面波超软赝势法,对未掺杂、B替位Sr、B替位Ti、B替位O和B间隙掺杂SrTiO 3的晶格参数、Mulliken电荷布居、能带结构、态密度和光吸收系数进行计算。结果表明:B替位Sr和B替位Ti掺杂对SrTiO3电子结构和光学性质的影响不显著;B替位O掺杂则在SrTiO3的禁带中引入3条杂质能级,杂质能级上的电子可以吸收能量较小的光子跃迁至导带,光吸收强度从可见光长波段550 nm开始逐渐增加,光谱吸收边红移;B以间隙原子的形式掺杂时,SrTiO 3的禁带宽度大幅增大,电子跃迁能增加,光谱吸收边蓝移。

The lattice parameters, Mulliken charge populations, energy band structures, density of states and absorption coefficients of pure SrTiO3, B substitutes for Sr or Ti, and interstitial B doped SrTiO3 were studied by the first-principles plane wave ultra-soft pseudo-potential method based on the density functional theory (DFT). The results show that the impacts on the electronic structures and optical properties of SrTiO3 are not significant when the B atom substitutes for the Sr or Ti atom. When B substitutes for O atom, three impurity levels are introduced into the band gap of SrTiO3, the electrons on the impurity levels can transit to the conduction band by absorbing photon of less energy, the intensity of light absorption begins to increase gradually from visible light wavelength of 550 nm and the spectral absorption edge has a red shift. When B is in the form of interstitial, the width of forbidden band of SrTiO3 enlarges significantly and the transition energy of the electrons increases, which results in the blue shift of the spectral absorption edge.

参考文献

[1] 吴国浩;郑树凯;刘磊.Fe-S共掺杂锐钛矿相TiO2的第一性原理研究[J].中国有色金属学报,2013(3):852-858.
[2] 唐建军;范小;邹原;刘淑君;周康根.TiO2可见光催化H2O2降解水中的有机污染物[J].中国有色金属学报,2011(8):2017-2022.
[3] 吴晶;高攀;朱忠其;柳清菊.镨和氮共掺杂纳米TiO2光催化剂的制备与性能[J].中国有色金属学报,2011(6):1480-1484.
[4] 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,20060(0):105-110.
[5] Zhang KL;Liu CM;Huang FQ;Zheng C;Wang WD.Study of the electronic structure and photocatalytic activity of the BiOCl photocatalyst[J].Applied Catalysis, B. Environmental: An International Journal Devoted to Catalytic Science and Its Applications,20063/4(3/4):125-129.
[6] Xiaofeng Chang;Jun Huang;Cheng Cheng.BiOX (X = Cl, Br, I) photocatalysts prepared using NaBiO3 as the Bi source:Characterization and catalytic performance[J].Catalysis Communications,20105(5):460-464.
[7] Zhang, C;Zhu, YF.Synthesis of square Bi2WO6 nanoplates as high-activity visible-light-driven photocatalysts[J].Chemistry of Materials,200513(13):3537-3545.
[8] Hongbo Fu;Chengshi Pan;Wenqing Yao;Yongfa Zhu.Visible-Light-Induced Degradation of Rhodamine B by Nanosized[J].The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical,200547(47):22432-22439.
[9] Liang Cheng;Qi Shao;Mingwang Shao.Photoswitches of One-Dimensional Ag2MO4(M = Cr,Mo,and W)[J].The journal of physical chemistry, C. Nanomaterials and interfaces,20095(5):1764-1768.
[10] Copel M;Duncombe PR;Neumayer DA;Shaw TM;Tromp RM.Metallization induced band bending of SrTiO3(100) and Ba0.7Sr0.3TiO3[J].Applied physics letters,199724(24):3227-3229.
[11] Iwashina, K.;Kudo, A..Rh-doped SrTiO_3 photocatalyst electrode showing cathodic photocurrent for water splitting under visible-light irradiation[J].Journal of the American Chemical Society,201134(34):13272-13275.
[12] Hsin-Chieh Chen;Chao-Wei Huang;Jeffrey C. S. Wu.Theoretical Investigation of the Metal-Doped SrTiO3 Photocatalysts for Water Splitting[J].The journal of physical chemistry, C. Nanomaterials and interfaces,201214(14):7897-7903.
[13] Jinshu Wang;Shu Yin;Masakazu Komatsu;Qiwu Zhang;Fumio Saito;Tsugio Sato.Photo-oxidation properties of nitrogen doped SrTiO_3 made by mechanical activation[J].Applied Catalysis, B. Environmental: An International Journal Devoted to Catalytic Science and Its Applications,20041(1):11-21.
[14] 吕露;吴广文;吴浩;周耀华;赵亮.氮掺杂对SrTiO3光催化性能的影响[J].工业催化,2012(11):30-33.
[15] Wei Zhao;Wanhong Ma;Chuncheng Chen;Jincai Zhao;Zhigang Shuai.Efficient Degradation of Toxic Organic Pollutants with Ni_2O_3/TiO_(2-x)B_x under Visible Irradiation[J].Journal of the American Chemical Society,200415(15):4782-4783.
[16] Chen D;Yang D;Wang Q;Jiang ZY.Effects of boron doping on photocatalytic activity and microstructure of titanium dioxide nanoparticles[J].Industrial & Engineering Chemistry Research,200612(12):4110-4116.
[17] Stampfl C.;Van de Walle CG..Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation[J].Physical Review.B.Condensed Matter,19998(8):5521-5535.
[18] 刘小村;季燕菊;赵俊卿;刘立强;孙兆鹏;董和磊.In掺杂ZnO电子结构的第一性原理研究[J].物理学报,2010(7):4925-4929.
上一张 下一张
上一张 下一张
计量
  • 下载量()
  • 访问量()
文章评分
  • 您的评分:
  • 1
    0%
  • 2
    0%
  • 3
    0%
  • 4
    0%
  • 5
    0%