CAJ | 학술논문

采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWPP)方法,模拟计算了纯的TiO_2和Ce掺杂锐钛矿TiO_2的能带结构、态密度及光学性质,分析了Ce掺杂对锐钛矿TiO_2的晶体结构、能隙、态密度和光吸收系数的影响.结果表明:Ce掺杂锐钛矿TiO_2晶体后,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,吸收带红移,可见光区具有较大的光吸收系数,从而有助于提高TiO_2的光催化活性,理论与实验基本吻合.
채용기우밀도범함이론(DFT)광가하적제일성원리평면파안세(PWPP)방법,모의계산료순적TiO_2화Ce참잡예태광TiO_2적능대결구、태밀도급광학성질,분석료Ce참잡대예태광TiO_2적정체결구、능극、태밀도화광흡수계수적영향.결과표명:Ce참잡예태광TiO_2정체후,Ce적4f궤도진입도대사도대저향저능단이동,금대관도변소,흡수대홍이,가견광구구유교대적광흡수계수,종이유조우제고TiO_2적광최화활성,이론여실험기본문합.
Using density function theory (DFT), the band structure, electronic density states, optical properties of pure and Ce-doped anatase titanium dioxide (Ce/TiO_2) have been studied at plane wave ultra-soft pseudo-Potential (PWPP) in this paper.Subsequently, the influence of band structure, density of states, optical absorption coefficient by Ce-doped anatase titanium dioxide were studied.It shows that the 4f orbital of Ce inserts into the conduction band, which leads the shift of the bottom of the conduction band to lower enery zone and narrowing of band gap in Ce/TiO_2.It may lead us to the conclusion that there should be a red shift of the absorption band and larger optical absorption coefficient to enhance the photocatalytic activity of TiO_2 with the adulteration of Ce.The experimental phenomena also approve the result.