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.

引用

页数：6

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