First-principles study of the structural, electronic, and optical properties of Ga2O3

被引：0

作者：

Bermudez-Mendoza, Felipe ^{[1
]}

Martinez-Casado, Ruth ^{[1
]}

Nogales, Emilio ^{[1
]}

Mendez, Bianchi ^{[1
]}

机构：

[1] Univ Complutense Madrid, Fac Phys Sci, Dept Mat Phys, E-28040 Madrid, Spain

来源：

OXIDE-BASED MATERIALS AND DEVICES XVI | 2025年 / 13367卷

关键词：

DFT; oxides; wide band gap semiconductors; electronic properties;

D O I：

10.1117/12.3043102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Over the past few years, there is a general boom in the research of Ga2O3 as a multifunctional material with promising applications in power converters, wireless charging systems and solar cells, among others. There are five Ga2O3 polymorphs, with the Ga2O3 monoclinic structure being the most stable one. The origin of the n-type conductivity in beta-Ga2O3 is usually assigned to oxygen vacancies that introduce donor levels in the band gap. On the modelling side, a main focus has been the study of the influence of vacancies and interstitial impurities on the Ga2O3 electronic band structure, especially on the energetic position of donor levels inside the bandgap as well as on the migration barriers for point defects in the bulk. In this work, we will use the density functional theory approximation (DFT) to address the influence of oxygen vacancies on the electronic and structural properties of Ga2O3.

引用

页数：5

共 11 条

[1] Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3 [J].

Dong, Linpeng ;

Jia, Renxu ;

Xin, Bin ;

Peng, Bo ;

Zhang, Yuming .

SCIENTIFIC REPORTS, 2017, 7

[2] Quantum-mechanical condensed matter simulations with CRYSTAL [J].

Dovesi, Roberto ;

Erba, Alessandro ;

Orlando, Roberto ;

Zicovich-Wilson, Claudio M. ;

Civalleri, Bartolomeo ;

Maschio, Lorenzo ;

Rerat, Michel ;

Casassa, Silvia ;

Baima, Jacopo ;

Salustro, Simone ;

Kirtman, Bernard .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2018, 8 (04)

[3] First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs [J].

Gake, Tomoya ;

Kumagai, Yu ;

Oba, Fumiyasu .

PHYSICAL REVIEW MATERIALS, 2019, 3 (04)

[4]

Heyd J, 2006, J CHEM PHYS, V124, DOI [10.1063/1.2204597, 10.1063/1.1564060]

[5] Cathodoluminescence from β-Ga2O3 nanowires -: art. no. 113112 [J].

Nogales, E ;

Méndez, B ;

Piqueras, J .

APPLIED PHYSICS LETTERS, 2005, 86 (11) :1-3

[6] Deep-ultraviolet transparent conductive β-Ga2O3 thin films [J].

Orita, M ;

Ohta, H ;

Hirano, M ;

Hosono, H .

APPLIED PHYSICS LETTERS, 2000, 77 (25) :4166-4168

[7] A review of Ga2O3 materials, processing, and devices [J].

Pearton, S. J. ;

Yang, Jiancheng ;

Cary, Patrick H. ;

Ren, F. ;

Kim, Jihyun ;

Tadjer, Marko J. ;

Mastro, Michael A. .

APPLIED PHYSICS REVIEWS, 2018, 5 (01)

[8] Pair vacancy defects in β-Ga2O3 crystal: Ab initio study [J].

Usseinov A. ;

Platonenko A. ;

Koishybayeva Z. ;

Akilbekov A. ;

Zdorovets M. ;

Popov A.I. .

Optical Materials: X, 2022, 16

[9] Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure [J].

Usseinov, Abay ;

Koishybayeva, Zhanymgul ;

Platonenko, Alexander ;

Pankratov, Vladimir ;

Suchikova, Yana ;

Akilbekov, Abdirash ;

Zdorovets, Maxim ;

Purans, Juris ;

Popov, Anatoli I. .

MATERIALS, 2021, 14 (23)

[10] Oxygen vacancies and donor impurities in β-Ga2O3 [J].

Varley, J. B. ;

Weber, J. R. ;

Janotti, A. ;

Van de Walle, C. G. .

APPLIED PHYSICS LETTERS, 2010, 97 (14)

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