中国有色金属学报
中國有色金屬學報
중국유색금속학보
THE CHINESE JOURNAL OF NONFERROUS METALS
2013年
7期
1996-2002
,共7页
郑树凯%吴国浩%苏杰%康健楠%刘磊
鄭樹凱%吳國浩%囌傑%康健楠%劉磊
정수개%오국호%소걸%강건남%류뢰
锐钛矿相TiO 2%P掺杂%第一性原理%电子结构
銳鈦礦相TiO 2%P摻雜%第一性原理%電子結構
예태광상TiO 2%P참잡%제일성원리%전자결구
anatase TiO2%P doping%first-principles%electronic structure
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。
利用基于密度汎函理論的第一性原理超軟贗勢平麵波方法對不同濃度P替位Ti摻雜銳鈦礦相TiO 2的晶格參數、P電荷佈居、能帶結構、態密度和吸收光譜進行計算。計算結果錶明:隨著P摻雜濃度的增加,銳鈦礦相TiO 2的晶胞體積逐漸減小,但摻雜P原子的電荷佈居數基本沒有變化;同時禁帶寬度逐漸增大,併在價帶頂附近引入瞭摻雜能級,費米能級進入導帶,使TiO 2呈現半金屬特性。隨著摻雜濃度的增大,摻雜TiO 2在可見光區域吸收逐漸增彊,同時吸收帶邊藍移程度逐漸增大。本研究中P摻雜銳鈦礦相TiO 2禁帶寬度的計算結果與實驗穫得的隨P摻雜濃度的提高TiO 2禁帶寬度增大相一緻。
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.