Lattice thermal conductivity of β-, α- and κ- Ga2O3: a first-principles computational study

• Published in: Applied physics express Vol. 17; no. 1; pp. 011001 - 11005
• Main Authors: Yang, Jinfeng, Xu, Yongze, Wang, Xiaonan, Zhang, Xu, He, Yang, Sun, Huarui
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.01.2024
• Subjects: first-principles; Ga2O3; lattice thermal conductivity
• ISSN: 1882-0778; 1882-0786
• DOI: 10.35848/1882-0786/ad0ba8

The thermal transport properties of Ga _2 O _3 in different phases remain inadequately explored. We employ first-principles calculations and the phonon Boltzmann equation to systematically study the lattice thermal conductivity of β -, α - and κ -Ga _2 O _3 . Our results reveal that κ -Ga _2 O _3 exhibits pronounced phonon anharmonicity due to its complex polyhedral configurations and weak bonding, resulting in significantly lower lattice thermal conductivity compared to β - and α -Ga _2 O _3 . This work provides critical knowledge of the fundamental phonon thermal transport properties of different-phase Ga _2 O _3 , as well as helpful guidance for the thermal design of Ga _2 O _3 -based high-power devices.