Ni、Cu、Pt掺杂改性锐钛矿相TiO_2原理的全势线性缀加平面波法分析  

ANALYSIS ON ELECTRONIC STRUCTURE OF ANATASE TiO_2 DOPED WITH Ni,Cu,Pt UTILIZING THE FULL-POTENTIAL LINEARIZED AUGMENTED PLANE-WAVE METHOD

作　　者：程肯 廖斌[2] 侯兴刚[3] 覃礼钊[2] 刘安东[2] 胡薇薇[1] 刘培生 

机构地区：[1]北京师范大学射线束技术与材料改性教育部重点实验室,北京师范大学核科学与技术学院,北京市辐射中心,北京100875 [2]北京师范大学材料科学与工程系,北京100875 [3]天津师范大学物理与电子科技学院,天津300387

出　　处：《北京师范大学学报（自然科学版）》2008年第6期591-594,共4页Journal of Beijing Normal University(Natural Science)

基　　金：北京市教委凝聚态物理重点学科共建资助项目(XK100270454);国家大学生创新性实验计划资助项目(211127002)

摘　　要：利用基于密度泛函理论(DFT)的全势线性缀加平面波(FP-LAPW)法,计算并比较Ni、Cu、Pt掺杂前后锐钛矿相TiO2晶体的能隙和电子态密度.计算结果表明,Ni、Cu、Pt掺杂后TiO2的带隙分别为1.33、1.87和1.17 eV,相对于未掺杂的锐钛矿相TiO2(带隙为2.30 eV)都有明显的变窄,因而使吸收光谱红移.对于相同剂量的掺杂,同周期的Ni比Cu的掺杂效果更明显,同副族的Pt比Ni的掺杂效果更明显.The energy band structure and electronic state density of anatase titania with substitutional dopants of Ni, Cu and Pt and vacancy were investigated by first principle calculations utilizing full-potential linearized augmented plane-wave （FP-LAPW） method based on density functional theory （DFT）. Calculation, with approximation value of generalized grads （GGA）, manifests that the energy bandgap of Titania crystals doped with Ni, Cu and Pt become narrower, resulting in a remarkable red-shift in absorption spectrum. On the same dose of implantation, titania doped with Ni embodies more obviously positive result than Cu but less than Pt.

关 键 词：锐钛矿相TIO2 能隙 电子态密度 全势线性缀加平面波(FP-LAPW) 

分 类 号：O641[理学—物理化学] TM282[理学—化学]