Library of intrinsic defects in β-Ga2O3: First-principles studies

Huang, Yongjian; Xu, Xiaodong; Yang, Jianqun; Yu, Xiao-Jin; Wei, Yadong; Ying, Tao; Liu, Zhongli; Jing, Yuhang; Li, Weiqi; Li, Xingji

doi:10.1016/j.mtcomm.2023.105898

Materials Today Communications

2023

DOI: 10.1016/j.mtcomm.2023.105898

|View full text |Cite

Library of intrinsic defects in β-Ga2O3: First-principles studies

Yongjian Huang¹,

Xiaodong Xu²,

Jianqun Yang³

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2023

2024

Publication Types

Select...

Article5

Relationship

Self Cite0

Independent5

Authors

Journals

Cited by 6 publications

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

Bai,

Hou,

et al. 2023

Physica Status Solidi (b)

View full text Add to dashboard Cite

Under vacuum environment, an H interstitial must exist when Ga2O3 is prepared by organometallic chemical vapor deposition. However, few first‐principles systematic studies have been conducted on the influences of point vacancies (VGa, Hi) on the photocatalytic performance and magnetism of Ga2O3:(Li or Na or K) systems, and VGa is a challenge in experiments. Therefore, the first‐principles generalized gradient approximation GGA + U theory is adopted in this study. A first‐principles study is conducted on the formation energy (E f), photocatalytic performance, and magnetism of Ga30MO48 (M = Li or Na or K) and Ga30MHiO48 systems. In the results, it is shown that under Ga‐poor conditions, the Ga30MO48 and Ga30MHiO48 systems are structurally stable and prone to doping. The Ga30MHiO48 system has lower E f, more structural stability, and easier doping than the Ga30MO48 system. The Ga30KO48 system exhibits magnetism, mainly generated by the O1−‐2p spin‐polarized wandering electrons near VGa. The spin‐polarized O2−‐2p and Ga‐4s states near VGa contribute to the hybrid coupling double‐exchange interaction. Moreover, the visible spectrum of the Ga30LiHiO48 system exhibits a significant redshift, a relatively high carrier activity, carrier separation, and relative maximum lifetime. It is relatively best as a photocatalyst.

show abstract

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

Bai,

Hou,

et al. 2023

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

First Principles Investigations on the Carbon‐Related Defects in Silicon

Ouyang,

Xu,

Che

et al. 2024

Physica Status Solidi (b)

View full text Add to dashboard Cite

Defect identification for unintentionally induced defects and radiation‐implemented defects always attracts great attention in semiconductor materials. Recent advances in carbon‐implemented single‐photon emitters in silicon urgently require the accurate identification of defect structures to reveal transition mechanisms. Using hybrid functional with finite size correction, we investigate the charge and optical transitions of carbon‐related defects, including CSiCSi, VSiCSi, CSi, SiiCSiCSi, and Ci. Except for Ci, other defects present the negative‐U feature in the charge transition process. CSiCSi and VSiCSi tend to perform p‐type conductivity with the electron capture transition close to the valence band, of which transition level ε (0/−1) is 0.30 eV for CSiCSi and ε (+1/−2) is 0.34 eV for VSiCSi. CSi and SiiCSiCSi present a bipolar doping character, and CSi tends to capture holes with transition ε (0/+2) = 0.10 eV. The optical transitions that typically emit or absorb light in the telecom optical wavelength bands are identified in these defects in terms of band edge recombination. The zero‐phonon lines of optical transitions of ε (+2/+1) for VSiCSi and Ci are consistent with a previous experiment involving single‐photon emitters. The findings are helpful to understand the performance degradation of silicon devices and provide a reference for identifying the structure of carbon‐related defects in silicon.

show abstract

How do oxygen vacancies affect carrier transport and interface states in β-Ga₂O₃/4H-SiC heterojunction photodetectors at elevated temperatures?

Zhang,

Zhao,

Zhao

et al. 2024

J. Mater. Chem. C

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Library of intrinsic defects in β-Ga2O3: First-principles studies

Cited by 6 publications

References 33 publications

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

First Principles Investigations on the Carbon‐Related Defects in Silicon

How do oxygen vacancies affect carrier transport and interface states in β-Ga₂O₃/4H-SiC heterojunction photodetectors at elevated temperatures?

Contact Info

Product

Resources

About

Library of intrinsic defects in β-Ga2O3: First-principles studies

Cited by 6 publications

References 33 publications

First‐Principles Study of the Influences of Point Vacancies (VGa, Hi) on the Photocatalytic and Magnetic Performance of Ga2O3:Li/Na/K Systems

First‐Principles Study of the Influences of Point Vacancies (VGa, Hi) on the Photocatalytic and Magnetic Performance of Ga2O3:Li/Na/K Systems

First Principles Investigations on the Carbon‐Related Defects in Silicon

How do oxygen vacancies affect carrier transport and interface states in β-Ga2O3/4H-SiC heterojunction photodetectors at elevated temperatures?

Contact Info

Product

Resources

About

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

How do oxygen vacancies affect carrier transport and interface states in β-Ga₂O₃/4H-SiC heterojunction photodetectors at elevated temperatures?