摘要
通过基于密度泛函理论的第一性原理,研究了非金属C以不同位置(C替位O,C替位Ti)取代掺杂锐钛矿相TiO_2的缺陷形成能、能带结构和态密度分布.研究结果显示,C取代O形式的缺陷形成能高于C取代Ti形式,在C掺杂过程中C取代Ti掺杂更容易发生;与纯锐钛矿相TiO_2相比,C取代O掺杂形式的禁带宽度窄化程度小,而C取代Ti掺杂能在导带底引入一条杂质使得导带底进一步下降,导致禁带宽度发生较大程度的窄化;C取代Ti模式比C取代O模式更有利于复合材料的可见光响应能力及可见光催化活性的提高.
Based on the first principles density functional theory, defect formation energy,band structure, density of states of TiO_2 substitutionally doped with C on different sites(O site and Ti site) were calculated.The result shows, the defect formation energy of the C-substitution pattern of O is higher than that of the C-substitution pattern of Ti, so the latter occurs easily;Compared with pure anatase TiO_2, the band gap narrowing of the C-substitution pattern of O is small, but on the C-substitution pattern of Ti, an impurity level was introduced in the bottom of conduction band, which result in a big narrowing of the band gap; Compared with the C-substitution pattern of O, the C-substitution pattern of Ti is more advantageous for the composite material to increase the visible light response ability and visible light photocatalytic activity.
出处
《生物数学学报》
2017年第3期339-344,共6页
Journal of Biomathematics
基金
福建省泉州市科技局项目(2016G061)
福建省教育厅科技类(产学研)项目(JAT160671)
