Fracture toughness and critical thickness of β-(In_xGa_1-x)₂O₃/Ga₂O₃ by first principles

Cao, Jiahe1; Xie, Zhigao1; Wang, Yan1; Song, Hanzhao1; Zeng, Guosong2; Tang, Weihua3; Tan, Chee-Keong1,4,5,6

2024-02-01

10.1039/d3tc03010e

JOURNAL OF MATERIALS CHEMISTRY C   影响因子和分区

2050-7526

2050-7534

First-principles calculations were employed to determine the surface energy and fracture toughness of monoclinic Ga2O3 and (InxGa1-x)(2)O-3 alloy with In content up to 37.5%. The lattice parameters and elastic constants of (InxGa1-x)(2)O-3 alloys are calculated and followed Vegard's law with an increasing In concentration. The most probable crack planes for each growth orientation, [100], [010] and [001], are determined through comparison with the surface energy and fracture toughness of monoclinic Ga2O3. In addition, the critical thicknesses of the (InxGa1-x)(2)O-3 epitaxial film grown on the Ga2O3 substrate in [100], [010] and [001] orientations were found to be 40 nm, 35 nm and 36 nm, respectively at an In content up to 37.5%, suggesting reasonable pseudomorphic growth conditions for (InxGa1-x)(2)O-3/Ga2O3 heterostructure formation. Based on the analysis of bond lengths, dangling bonds and surface coordination, the stability of the surface in the (100) direction with surface terminations including Ga and O atoms was found to have lower fracture toughness than the other surfaces, implying that epitaxial growth with the (100) crack surface might result in lower defects with a higher film thickness. Overall, the cracking mechanisms in the (InxGa1-x)(2)O-3 film grown on the Ga2O3 substrate with different orientations are elucidated.

SCI

英语

其他

Guangzhou Municipal Science and Technology Project[QN2022030022L] ; C. K. Tan start-up fund from the Hong Kong University of Science and Technology (Guangzhou), State Administration of Foreign Experts Affairs China["2023A03J0003","2023A03J0013","2023A04J0310"]

Materials Science ; Physics

Materials Science, Multidisciplinary ; Physics, Applied

WOS:001142891200001

ROYAL SOC CHEMISTRY

Web of Science

1.Hong Kong Univ Sci & Technol Guangzhou, Adv Mat Thrust, Funct Hub, Guangzhou 511466, Nansha, Peoples R China
2.Southern Univ Sci & Technol, Dept Mech & Energy Engn, Shenzhen 518055, Peoples R China
3.Nanjing Univ Posts & Telecommun, Coll Integrated Circuit Sci & Engn, Innovat Ctr Gallium Oxide Semicond IC GAO, Nanjing 210023, Peoples R China
4.Hong Kong Univ Sci & Technol, Dept Elect & Comp Engn, Hong Kong, Peoples R China
5.Hong Kong Univ Sci & Technol Guangzhou, Guangzhou Municipal Key Lab Mat Informat, Guangzhou 511400, Guangdong, Peoples R China
6.Hong Kong Univ Sci & Technol Guangzhou, Guangzhou Municipal Key Lab Integrated Circuits De, Guangzhou 511453, Guangdong, Peoples R China

Cao, Jiahe,Xie, Zhigao,Wang, Yan,et al. Fracture toughness and critical thickness of β-(In_xGa_1-x)₂O₃/Ga₂O₃ by first principles[J]. JOURNAL OF MATERIALS CHEMISTRY C,2024,12(5).

Cao, Jiahe.,Xie, Zhigao.,Wang, Yan.,Song, Hanzhao.,Zeng, Guosong.,...&Tan, Chee-Keong.(2024).Fracture toughness and critical thickness of β-(In_xGa_1-x)₂O₃/Ga₂O₃ by first principles.JOURNAL OF MATERIALS CHEMISTRY C,12(5).

Cao, Jiahe,et al."Fracture toughness and critical thickness of β-(In_xGa_1-x)₂O₃/Ga₂O₃ by first principles".JOURNAL OF MATERIALS CHEMISTRY C 12.5(2024).