稀土掺杂金红石相TiO_2的第一性原理的定性计算

Ab initio band gap calculation of rare earth doped rutile TiO_2

稀土掺杂金红石相TiO2的禁带宽度(带隙)是影响其吸收波长的主要因素,其决定TiO2的光催化活性.利用第一性原理密度泛函理论(Ab initioDFT)得出17种稀土掺杂金红石相TiO2的能态密度(DOS),结果表明:除Lu、Y、Yb和Sc四种稀土增大金红石相TiO2带隙外,其余13种稀土均很大程度地降低金红石相TiO2的带隙.因此,稀土掺杂金红石相TiO2具有广阔的研究前景.

The band gap width of rare-earth （RE） doped rutile TiO2 is the important factor for altering their absorbtion wavelengh, so its photocalytic activity is defined by their band gap width. The density of states （DOS） of 17 kinds of RE doped rutile TiO2 were studied using first-principles density functional theory （Ab initio DFF） calculation. The results show that RE ions could obviously reduce the band gap width and form of rutile TiO2 except Lu, Y, Yb and Sc, and the order of absorbtion wavelengh of RE doped rutile TiO2 are the same as that of the results of calculation. Consequent, there is a value for investing RE doped rutile TiO2.