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

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, beta-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 beta-TeO2 studied by a combination of high-resolution x-ray spectroscopy and hybrid density functional theory calculations. The bulk bandgap of beta-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 beta-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 5s(2) 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 beta-TeO2. The Te 5p states provide stabilizing effect to the hybridized Te 5s-O 2p states, which is enabled by structural distortions of a beta-TeO2 lattice. The multiple advantages of large bandgap, high hole mobility, two-dimensional structure, and excellent stability make beta-TeO2 a highly competitive material for next-generation opto-electronic devices.

Automated summary

Wide bandgap oxide semiconductors have attracted significant attention, but the lack of high mobility p-type oxide semiconductors has limited their applications. This study focuses on beta-TeO2 as a promising p-type oxide semiconductor. Through experimental and computational methods, the electronic structure of beta-TeO2 is investigated, revealing that its valence band is composed of hybridized Te 5s, Te 5p, and O 2p states, while its conduction band is dominated by unoccupied Te 5p states. The hybridization between Te 5s(2) and O 2p states helps to reduce localization in the valence band, leading to high hole mobility. The structural distortions of beta-TeO2 lattice contribute to the stability of the hybridized states. Overall, beta-TeO2 is a highly competitive material for next-generation opto-electronic devices due to its large bandgap, high hole mobility, two-dimensional structure, and excellent stability.