Double-hole-induced oxygen dimerization in transition metal oxides

Shiyou Chen and Lin-Wang Wang

Phys. Rev. B 89, 014109 – Published 29 January 2014

Abstract

Rather than being free carriers or separated single-hole polarons, double holes in anatase TiO $_{2}$ 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 V $_{2}$ O $_{5}$ and MoO $_{3}$ , 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.

Received 8 May 2013
Revised 21 October 2013

DOI:https://doi.org/10.1103/PhysRevB.89.014109

Authors & Affiliations

Shiyou Chen^1,2,* and Lin-Wang Wang^1,†

¹Materials Sciences Division and Joint Center for Artificial Photosynthesis, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
²Key Laboratory of Polar Materials and Devices (MOE), East China Normal University, Shanghai 200241, China

^*shiyouchen@lbl.gov
^†lwwang@lbl.gov

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Vol. 89, Iss. 1 — 1 January 2014

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Physical Review B

covering condensed matter and materials physics