First‐Principles Calculations of Electronic Structure and Optical Properties of Si‐Doped and Vacancy β‐Ga2O3. Issue 1 (13th October 2021)

• Record Type: Journal Article
• Authors: Liu, Jifei; Gao, Shanshan; Li, Weixue; Dai, Jianfeng; Suo, Zhongqiang; Suo, Zhengting
• Is Part Of: Crystal research and technology. Volume 57:Issue 1(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-10-13
• Subjects: β‐Ga2O3 -- effective mass -- electronic structure -- generalized gradient approximation, Hubbard term -- optical properties; Crystallography -- Periodicals; 548
• DOI: 10.1002/crat.202100126
• Languages: English
• ISSNs: 0232-1300

Abstract

Abstract: The electronic structure and optical properties of Si‐doped β‐Ga2 O3 with vacancy are studied using the generalized gradient approximation plus the Hubbard term. The results show that the most easily formed are doping systems, followed by the doped with vacancy systems, and the vacancy systems. The conductivity of β‐Ga2 O3 is enhanced significantly after being doped with Si, but its absorptivity decreased. The defect levels generated by the vacancy system can enhance the light absorption capability, especially O vacancy system. The doped with vacancy system may improve the conductivity and absorptivity in the visible range of the β‐Ga2 O3 . Abstract : The electronic structure and optical properties of Si‐doped β‐Ga2 O3 with vacancy are studied using the generalized gradient approximation plus the Hubbard term. The results show that the conductivity of β‐Ga2 O3 is enhanced significantly after being doped with Si. Vacancies enhance the absorption capacity of β‐Ga2 O3 . The electrical and optical properties of β‐Ga2 O3 can be improved by introducing doping and vacancies.