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.
The electronic structure of β-TeO2 as wide bandgap p-type oxide semiconductor
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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