Tellurium trioxide as an n-type wide-gap semiconductor with ultrahigh work functions from first principles
Abstract
The exploration of next-generation wide-gap semiconductors with extreme work functions is highly desirable for the continued advancement of electronic and optoelectronic devices. By using first principles calculations, we show that \b{eta}-TeO3, with a wide band gap exceeding 3 eV, emerges as a promising n-type semiconductor exhibiting ultrahigh work functions of up to ~8 eV. Intentionally or unintentionally incorporated interstitial H, Li, Na, Cu, Mg, and Zn impurities and substitutional F impurities are identified as shallow donors, whereas O vacancies act as minor carrier-compensating defects that locally trap electrons at neighbouring Te sites. The work function is evaluated across a series of low-index nonpolar surfaces. The presence of ordered O vacancies is energetically favoured on these surfaces and tends to reduce the corresponding work functions. These findings underscore the significance of precise control over the O chemical potential to suppress surface O-vacancy formation, thereby preserving the exceptional electronic performance of \b{eta}-TeO3 associated with ultrahigh work functions. Collectively, the results highlight the potential of \b{eta}-TeO3 for hole injection/extraction/transport layers as well as transparent electrodes for applications such as light-emitting devices and photovoltaic cells, while providing useful guidance on carrier doping and surface tuning for these practical applications through elucidating the effects of the point-defect and surface configurations on the electronic properties.
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BibTeX
@misc{wang2026tellurium,
title = {{Tellurium trioxide as an n-type wide-gap semiconductor with ultrahigh work functions from first principles}},
author = {Tianwei Wang and Teruya Nagafuji and Kota Hanzawa and Hidenori Hiramatsu and Fumiyasu Oba},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.18076},
eprint = {2610.18076},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.18076},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Tellurium trioxide as an n-type wide-gap semiconductor with ultrahigh work functions from first principles
AU - Tianwei Wang
AU - Teruya Nagafuji
AU - Kota Hanzawa
AU - Hidenori Hiramatsu
AU - Fumiyasu Oba
PY - 2026
DA - 2026/10/13
PB - arXiv
DO - 10.48550/arxiv.2610.18076
UR - https://arxiv.org/abs/2610.18076
AB - The exploration of next-generation wide-gap semiconductors with extreme work functions is highly desirable for the continued advancement of electronic and optoelectronic devices. By using first principles calculations, we show that \b{eta}-TeO3, with a wide band gap exceeding 3 eV, emerges as a promising n-type semiconductor exhibiting ultrahigh work functions of up to ~8 eV. Intentionally or unintentionally incorporated interstitial H, Li, Na, Cu, Mg, and Zn impurities and substitutional F impurities are identified as shallow donors, whereas O vacancies act as minor carrier-compensating defects that locally trap electrons at neighbouring Te sites. The work function is evaluated across a series of low-index nonpolar surfaces. The presence of ordered O vacancies is energetically favoured on these surfaces and tends to reduce the corresponding work functions. These findings underscore the significance of precise control over the O chemical potential to suppress surface O-vacancy formation, thereby preserving the exceptional electronic performance of \b{eta}-TeO3 associated with ultrahigh work functions. Collectively, the results highlight the potential of \b{eta}-TeO3 for hole injection/extraction/transport layers as well as transparent electrodes for applications such as light-emitting devices and photovoltaic cells, while providing useful guidance on carrier doping and surface tuning for these practical applications through elucidating the effects of the point-defect and surface configurations on the electronic properties.
ER -