An accurate theoretical study on intrinsic defect energetics in rutile TiO2

摘要：

An accurate theoretical study on the intrinsic point defects in rutile TiO2 was carried out by first-principles calculations using plane-wave pseudopotential method.The structural parameters of defect-free bulk rutile TiO2 were calculated,which are close to experimental data.And the effects of point defects on the geometry structures were analyzed.To get accurate value of formation energy and charge transfer levels,several technical details must be considered,such as the position of EVBM originating from supercell size and electrostatic interactions between the charged defects,and band-gap error etc.The formation energies of the point defects in various charge states were given as a function of Fermi level for the two limiting values of extreme O-rich conditions and extreme Ti-rich conditions.Under extreme Ti-rich conditions,Ti4+ interstitial and VO 2+ have very low formation energy,and wound thus exist in significant quantities,namely,producing the intrinsic n-type TiO2.The stability of these point defects is traced back to the multivalence of titanium.Under extreme reducing condition,Frenkel defect comprised of Tii 4+ and VTi 4- would be formed in TiO2.

关键词： first-principles TiO2 point defect formation energy

作者: MA Xin-guo JIANG Jian-jun LIANG Pei WANG Juan

作者单位: Department of Electronic Science and Technology,Huazhong University of Science and Technology,Wuhan 430074,China

会议类型: 国际会议

会议名称: 2007年国际有色金属大会(International Conference of Nonfereous Materials 2007)(ICNFM)

会议地点: 长沙

会议语种:英文

在线出版日期: 2007-11-28（万方平台首次上网日期，不代表论文的发表时间）