Unveiling diverse coordination-defined electronic structures of reconstructed anatase TiO2(001)-(1 × 4) surface

Xiaochuan Ma; Yongliang Shi; Zhengwang Cheng; Xiaofeng Liu; Jianyi Liu; Ziyang Guo; Xuefeng Cui; Xia Sun; Jin Zhao; Shijing Tan; Bing Wang

doi:10.1038/s41467-024-46570-8

Unveiling diverse coordination-defined electronic structures of reconstructed anatase TiO₂(001)-(1 × 4) surface

Nat Commun. 2024 Mar 14;15(1):2326. doi: 10.1038/s41467-024-46570-8.

Authors

Xiaochuan Ma^#^{1

2}, Yongliang Shi^#¹, Zhengwang Cheng^#³, Xiaofeng Liu⁴, Jianyi Liu¹, Ziyang Guo^{1

2}, Xuefeng Cui^{1

2}, Xia Sun^{1

2}, Jin Zhao^{1

2}, Shijing Tan^{5

6}, Bing Wang^{7

8}

Affiliations

¹ Hefei National Research Center for Physical Sciences at the Microscale and New Cornerstone Science Laboratory, University of Science and Technology of China, Hefei, Anhui, 230026, China.
² Hefei National Laboratory, University of Science and Technology of China, Hefei, Anhui, 230088, China.
³ School of Science and Hubei Engineering Technology Research Center of Energy Photoelectric Device and System, Hubei University of Technology, Wuhan, Hubei, 430068, China.
⁴ School of Physics, Hefei University of Technology, Hefei, Auhui, 230009, China.
⁵ Hefei National Research Center for Physical Sciences at the Microscale and New Cornerstone Science Laboratory, University of Science and Technology of China, Hefei, Anhui, 230026, China. tansj@ustc.edu.cn.
⁶ Hefei National Laboratory, University of Science and Technology of China, Hefei, Anhui, 230088, China. tansj@ustc.edu.cn.
⁷ Hefei National Research Center for Physical Sciences at the Microscale and New Cornerstone Science Laboratory, University of Science and Technology of China, Hefei, Anhui, 230026, China. bwang@ustc.edu.cn.
⁸ Hefei National Laboratory, University of Science and Technology of China, Hefei, Anhui, 230088, China. bwang@ustc.edu.cn.

^# Contributed equally.

Abstract

Transition metal oxides (TMOs) exhibit fascinating physicochemical properties, which originate from the diverse coordination structures between the transition metal and oxygen atoms. Accurate determination of such structure-property relationships of TMOs requires to correlate structural and electronic properties by capturing the global parameters with high resolution in energy, real, and momentum spaces, but it is still challenging. Herein, we report the determination of characteristic electronic structures from diverse coordination environments on the prototypical anatase-TiO₂(001) with (1 × 4) reconstruction, using high-resolution angle-resolved photoemission spectroscopy and scanning tunneling microscopy/atomic force microscopy, in combination with density functional theory calculation. We unveil that the shifted positions of O 2s and 2p levels and the gap-state Ti 3p levels can sensitively characterize the O and Ti coordination environments in the (1 × 4) reconstructed surface, which show distinguishable features from those in bulk. Our findings provide a paradigm to interrogate the intricate reconstruction-relevant properties in many other TMO surfaces.

Grants and funding

XDB36020200/Chinese Academy of Sciences (CAS)