1. Tailoring light holes in $\beta$-$Ga_{2}O_{3}$ via Anion-Anion Antibonding Coupling
- Author
-
Xu, Ke, Yang, Qiaolin, Liu, Wenhao, Zhang, Rong, Wang, Zhi, and Ye, Jiandong
- Subjects
Condensed Matter - Materials Science ,Physics - Computational Physics - Abstract
A significant limitation of wide-bandgap materials is their low hole mobility related to localized holes with heavy effective masses ($m_h^*$). We identify in low-symmetric wide-bandgap compounds an anion-anion antibonding coupling (AAAC) effect as the intrinsic factor behind hole localization, which explains the extremely heavy $m_h^*$ and self-trapped hole (STH) formation observed in gallium oxide ($\beta$-$Ga_{2}O_{3}$). We propose a design principle for achieving light holes by manipulating AAAC, demonstrating that specific strain conditions can reduce $m_h^*$ in $\beta$-$Ga_{2}O_{3}$ from 4.77 $m_0$ to 0.38 $m_0$, making it comparable to the electron mass (0.28 $m_0$), while also suppressing STH. The light holes show significant anisotropy, potentially enabling two-dimensional transport in bulk material. This study provides a fundamental understanding of hole mass enhancement and STH formation in novel wide-bandgap materials and suggest new pathways for engineering hole mobilities., Comment: 22 pages, 1 table, 5 figures
- Published
- 2024