Double-hole-induced oxygen dimerization in transition metal oxides

被引：27
|
作者：
Chen, Shiyou [1 ,2 ,3 ]
Wang, Lin-Wang [1 ,2 ]
机构：
[1] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynthesis, Berkeley, CA 94720 USA
[3] E China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China
来源：
PHYSICAL REVIEW B | 2014年 / 89卷 / 01期
关键词：
POTENTIALS;
D O I：
10.1103/PhysRevB.89.014109
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Rather than being free carriers or separated single-hole polarons, double holes in anatase TiO2 prefer binding with each other, to form an O-O dimer after large structural distortion. This pushes the hole states upward into the conduction band and traps the holes. Similar double-hole-induced O-O dimerization (a bipolaron) exists also in other transition metal oxides (TMOs) such as V2O5 and MoO3, which have the highest valence bands composed mainly of O 2p states, loose lattices, and short O-O distances. Since the dimerization can happen in impurity-free TMO lattices, independent of any extrinsic dopant, it acts as an intrinsic and general limit to the p-type conductivity in these TMOs.
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页数：6
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