CAJ | 학술논문

利用基于密度泛函理论的第一性原理超软赝势平面波方法对不同浓度P替位Ti掺杂锐钛矿相TiO 2的晶格参数、P电荷布居、能带结构、态密度和吸收光谱进行计算。计算结果表明：随着P掺杂浓度的增加，锐钛矿相TiO 2的晶胞体积逐渐减小，但掺杂P原子的电荷布居数基本没有变化；同时禁带宽度逐渐增大，并在价带顶附近引入了掺杂能级，费米能级进入导带，使TiO 2呈现半金属特性。随着掺杂浓度的增大，掺杂TiO 2在可见光区域吸收逐渐增强，同时吸收带边蓝移程度逐渐增大。本研究中P掺杂锐钛矿相TiO 2禁带宽度的计算结果与实验获得的随P掺杂浓度的提高TiO 2禁带宽度增大相一致。
이용기우밀도범함이론적제일성원리초연안세평면파방법대불동농도P체위Ti참잡예태광상TiO 2적정격삼수、P전하포거、능대결구、태밀도화흡수광보진행계산。계산결과표명：수착P참잡농도적증가，예태광상TiO 2적정포체적축점감소，단참잡P원자적전하포거수기본몰유변화；동시금대관도축점증대，병재개대정부근인입료참잡능급，비미능급진입도대，사TiO 2정현반금속특성。수착참잡농도적증대，참잡TiO 2재가견광구역흡수축점증강，동시흡수대변람이정도축점증대。본연구중P참잡예태광상TiO 2금대관도적계산결과여실험획득적수P참잡농도적제고TiO 2금대관도증대상일치。
The lattice parameters, P charge populations, energy band structures, density of states and absorption spectra of anatase TiO 2 doped with different concentrations of P substituting at Ti sites were calculated using the first-principles plane-wave ultra-soft pseudo-potential method based on the density functional theory. The calculated results show that with the increase of P doping concentration, the cell volume of the anatase TiO 2 decreases, while the electronic populations of P keep almost unchanged. At the same time, the width of forbidden band gradually becomes larger, impurity levels are introduced near the valence band maximum,and the Fermi level goes into the conduction band, which makes that the TiO2 presents a half metal property. The absorption ability of TiO2 is gradually enhanced in the visible light region and the degree of the absorption edge blue shift becomes larger. The calculated forbidden band widths of the P-doped anatase TiO 2 are consistent with the experimental results that, with the increase of P doping concentration, the forbidden band widths are enlarged.