Point Defects and Nanogrooves in β-Ga₂O₃: Formation Mechanisms and Effects on Optoelectronic and Gas-Sensing Applications

Li, Qi1; Zhao, Junlei2; Li, Yang1; Guan, Xin1; Jia, Zhitai1,3; Lin, Na1; Zhao, Xian4

2024-07-01

10.1021/acs.jpcc.4c01787

JOURNAL OF PHYSICAL CHEMISTRY C   影响因子和分区

1932-7447

1932-7455

beta-Ga2O3 crystal, a cutting-edge ultrawide bandgap semiconductor material, holds immense potential in ultraviolet optoelectronic, high-power, and gas-sensing devices. However, defects and impurities can significantly impact the performance of the beta-Ga2O3-based devices. In the present study, a comprehensive analysis of the underlying specific impact and formation mechanism of beta-Ga2O3 point defects was carried out based on density functional theory. The band structures, density of states, formation energy, and optical absorption of 20 types of point defects have been analyzed using the HSE06 functional and GGA-1/2+U method. Moreover, the composite mode of hydrogen interstitial and gallium vacancy was identified, which demonstrated that the impact of V-Ga on the optical properties can be reduced by hydrogen passivation. Oxygen vacancies can significantly improve the adsorption performance of NO2, NO, O-2, and CO2 on the surface of beta-Ga2O3. The melting back of twins and slip defects on the (100) plane may be responsible for nanogrooves in the [001] direction. Detailed information about the structures and formation energies of these twins and slip defects that tend to cause nanogrooves have been revealed. This study provides valuable insights for future research into beta-Ga2O3 defects and applications.

SCI ; EI

英语

其他

National Natural Science Foundation of China["21573129","62205182"] ; Key Area Research and Development Program of Guangdong Province[2020B010174002] ; Natural Science Foundation of Shandong Province["ZR2021QE281","ZR2015BQ001"]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:001265078600001

AMER CHEMICAL SOC

Web of Science

1.Shandong Univ, Inst Novel Semicond, Inst Crystal Mat, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China
2.Southern Univ Sci & Technol, Dept Elect & Elect Engn, Shenzhen 518055, Peoples R China
3.Shandong Res Inst Ind Technol, Jinan 250100, Shandong, Peoples R China
4.Shandong Univ, Ctr Opt Res & Engn, Qingdao 266237, Shandong, Peoples R China

Li, Qi,Zhao, Junlei,Li, Yang,et al. Point Defects and Nanogrooves in β-Ga₂O₃: Formation Mechanisms and Effects on Optoelectronic and Gas-Sensing Applications[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2024.

Li, Qi.,Zhao, Junlei.,Li, Yang.,Guan, Xin.,Jia, Zhitai.,...&Zhao, Xian.(2024).Point Defects and Nanogrooves in β-Ga₂O₃: Formation Mechanisms and Effects on Optoelectronic and Gas-Sensing Applications.JOURNAL OF PHYSICAL CHEMISTRY C.

Li, Qi,et al."Point Defects and Nanogrooves in β-Ga₂O₃: Formation Mechanisms and Effects on Optoelectronic and Gas-Sensing Applications".JOURNAL OF PHYSICAL CHEMISTRY C (2024).