Wide bandgap oxide semiconductors have gained significant attention in the fields from flat panel displays to solar cells, but their uses have been limited by the lack of high mobility p-type oxide semiconductors. Recently, β-phase TeO2 has been identified as a promising p-type oxide semiconductor with exceptional device performance. In this Letter, we report on the electronic structure of β-TeO2 studied by a combination of high-resolution x-ray spectroscopy and hybrid density functional theory calculations. The bulk bandgap of β-TeO2 is determined to be 3.7 eV. Direct comparisons between experimental and computational results demonstrate that the top of a valence band (VB) of β-TeO2 is composed of the hybridized Te 5s, Te 5p, and O 2p states, whereas a conduction band (CB) is dominated by unoccupied Te 5p states. The hybridization between spatially dispersive Te 5s2 states and O 2p orbitals helps us to alleviate the strong localization in the VB, leading to small hole effective mass and high hole mobility in β-TeO2. The Te 5p states provide stabilizing effect to the hybridized Te 5s-O 2p states, which is enabled by structural distortions of a β-TeO2 lattice. The multiple advantages of large bandgap, high hole mobility, two-dimensional structure, and excellent stability make β-TeO2 a highly competitive material for next-generation opto-electronic devices.
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6 March 2023
Research Article|
March 06 2023
The electronic structure of β-TeO2 as wide bandgap p-type oxide semiconductor
Jueli Shi
;
Jueli Shi
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Writing – original draft)
1
State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, College of Chemistry and Chemical Engineering, Xiamen University
, Xiamen 361005, China
2
Shenzhen Research Institute of Xiamen University
, Shenzhen 518000, China
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Ziqian Sheng;
Ziqian Sheng
(Data curation, Formal analysis, Investigation, Software, Writing – review & editing)
1
State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, College of Chemistry and Chemical Engineering, Xiamen University
, Xiamen 361005, China
2
Shenzhen Research Institute of Xiamen University
, Shenzhen 518000, China
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Ling Zhu
;
Ling Zhu
(Data curation, Formal analysis, Investigation)
1
State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, College of Chemistry and Chemical Engineering, Xiamen University
, Xiamen 361005, China
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Xiangyu Xu;
Xiangyu Xu
(Data curation, Formal analysis, Investigation)
1
State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, College of Chemistry and Chemical Engineering, Xiamen University
, Xiamen 361005, China
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Yun Gao;
Yun Gao
(Data curation, Investigation)
3
School of Aerospace Engineering, Xiamen University
, Xiamen 361005, China
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Dingliang Tang
;
Dingliang Tang
(Data curation, Resources)
1
State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, College of Chemistry and Chemical Engineering, Xiamen University
, Xiamen 361005, China
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Kelvin H. L. Zhang
Kelvin H. L. Zhang
a)
(Conceptualization, Funding acquisition, Project administration, Resources, Supervision, Writing – review & editing)
1
State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, College of Chemistry and Chemical Engineering, Xiamen University
, Xiamen 361005, China
2
Shenzhen Research Institute of Xiamen University
, Shenzhen 518000, China
a)Author to whom correspondence should be addressed: Kelvinzhang@xmu.edu.cn
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a)Author to whom correspondence should be addressed: Kelvinzhang@xmu.edu.cn
Appl. Phys. Lett. 122, 101901 (2023)
Article history
Received:
January 16 2023
Accepted:
February 21 2023
Citation
Jueli Shi, Ziqian Sheng, Ling Zhu, Xiangyu Xu, Yun Gao, Dingliang Tang, Kelvin H. L. Zhang; The electronic structure of β-TeO2 as wide bandgap p-type oxide semiconductor. Appl. Phys. Lett. 6 March 2023; 122 (10): 101901. https://doi.org/10.1063/5.0142734
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