Extreme-band-gap semiconductors with shallow dopants and mobile carriers
5 affiliations
- 1Materials Science and Engineering, University of Michigan, Ann Arbor, MI, USA
- 2School of Electrical Engineering and Computer Science, Oregon State University, Corvallis, OR, USA
- 3Department of Physics, The University of Texas at Austin, Austin, TX, USA
- 4Department of Physics, University of the Basque Country UPV/EHU, Leioa, Spain
- 5Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX, USA
Abstract
The conventional distinction between semiconductors and insulators is often based on the magnitude of the band gap, with materials exhibiting gaps wider than 3 eV typically classified as insulators. However, the emergence of ultra-wide-band-gap (UWBG) semiconductors such as AlGaN, diamond, BN, and β-Ga 2 O 3 challenges this paradigm for materials classification and raises fundamental questions about the upper bound of band gaps compatible with semiconducting behavior. Here we develop a computational-discovery strategy to identify semiconductors with band gaps exceeding that of AlN (6.2 eV), while retaining essential semiconducting properties such as shallow dopants and mobile charge carriers. Consistent with prior observations on individual materials, we find more generally that materials composed of light elements in densely packed crystal structures exhibit wide band gaps and light carrier effective masses that enable shallow dopants, high mobility, and weak polaron binding. By applying the hydrogenic Bohr model and first-principles defect calculations – validated against available experimental data – to screen for materials with shallow dopants, we identify dopable compounds with gaps as wide as 9.5 eV that nonetheless host mobile charge carriers. Our findings demonstrate that semiconducting behavior persists even at extreme band gaps, far beyond conventional upper bounds traditionally associated with semiconductor materials.
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BibTeX
@article{chae2026extremebandgap,
title = {{Extreme-band-gap semiconductors with shallow dopants and mobile carriers}},
author = {Sieun Chae and Nocona Sanders and Kelsey Mengle and A. Wang and Xiaoli Zhang and Jon Lafuente-Bartolome and Kaifa Luo and Yen‐Chun Huang and Feliciano Giustino and John T. Heron and Emmanouil Kioupakis},
journal = {npj Computational Materials},
year = {2026},
month = jul,
doi = {10.1038/s41524-026-02173-z},
url = {https://doi.org/10.1038/s41524-026-02173-z},
note = {CC BY},
}
RIS
TY - JOUR
TI - Extreme-band-gap semiconductors with shallow dopants and mobile carriers
AU - Sieun Chae
AU - Nocona Sanders
AU - Kelsey Mengle
AU - A. Wang
AU - Xiaoli Zhang
AU - Jon Lafuente-Bartolome
AU - Kaifa Luo
AU - Yen‐Chun Huang
AU - Feliciano Giustino
AU - John T. Heron
AU - Emmanouil Kioupakis
PY - 2026
DA - 2026/07/21
JO - npj Computational Materials
DO - 10.1038/s41524-026-02173-z
UR - https://doi.org/10.1038/s41524-026-02173-z
AB - The conventional distinction between semiconductors and insulators is often based on the magnitude of the band gap, with materials exhibiting gaps wider than 3 eV typically classified as insulators. However, the emergence of ultra-wide-band-gap (UWBG) semiconductors such as AlGaN, diamond, BN, and β-Ga 2 O 3 challenges this paradigm for materials classification and raises fundamental questions about the upper bound of band gaps compatible with semiconducting behavior. Here we develop a computational-discovery strategy to identify semiconductors with band gaps exceeding that of AlN (6.2 eV), while retaining essential semiconducting properties such as shallow dopants and mobile charge carriers. Consistent with prior observations on individual materials, we find more generally that materials composed of light elements in densely packed crystal structures exhibit wide band gaps and light carrier effective masses that enable shallow dopants, high mobility, and weak polaron binding. By applying the hydrogenic Bohr model and first-principles defect calculations – validated against available experimental data – to screen for materials with shallow dopants, we identify dopable compounds with gaps as wide as 9.5 eV that nonetheless host mobile charge carriers. Our findings demonstrate that semiconducting behavior persists even at extreme band gaps, far beyond conventional upper bounds traditionally associated with semiconductor materials.
SN - 2057-3960
ER -