Although β-TeO2 is a promising p-type transparent conducting oxide (TCO) due to the large optical gap (∼ 3.7 eV) and a light effective hole mass, its hole dopability still remains unexplored. In this work, electronic structure of β-TeO2 and its point defects are investigated using the HSEsol functional with the band-gap-tuned mixing parameter. Our calculations reveal that β-TeO2 exhibits a significant difference between the fundamental and optical band gaps because lower energy optical transitions are dipole forbidden. Additionally, it has a low hole effective mass, especially in-plane. The point defect calculations show that β-TeO2 is intrinsically an insulator. From systematic calculations of the trivalent dopants as well as hydrogen, Bi doping is suggested as the best candidate as an acceptor dopant. This work paves the way for the material design of the p-type β-TeO2.
@article{arxiv.2408.01939,
title = {Native defects and $p$-type dopability in transparent $\beta$-TeO$_2$: A first-principles study},
author = {Vu Thi Ngoc Huyen and Soungmin Bae and Rafael Costa-Amaral and Yu Kumagai},
journal= {arXiv preprint arXiv:2408.01939},
year = {2025}
}