Theoretical Study on the Migration Behavior of Point Defects in <bold>β</bold>-Ga<sub>2</sub>O<sub>3</sub> under Irradiation

Table 1. Comparison of single defect formation energies calculated in β-Ga₂O₃ with literature data
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Table 1. Comparison of single defect formation energies calculated in β-Ga₂O₃ with literature data
Single defect E_f/eV Value in Ref.［23］ Calculated value
V_O1 4.52 4.19
V_O2 3.84 4.62
V_O3 4.26 4.87
V_Ga1 10.16 10.10
V_Ga2 10.24 10.27
Ga_i 5.36 5.45
O_i 2.50 2.27

Table 2. Comparison of the double-defect formation energies calculated in β-Ga₂O₃ with the literature data

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Table 2. Comparison of the double-defect formation energies calculated in β-Ga₂O₃ with the literature data

Double defects E_f/eV	Value in Ref.［23］	Calculated value
V_O1+O1	—	8.96
V_O1+O2	8.40	9.00
V_O1+O3	9.16	9.23
V_O2+O2	—	9.28
V_O2+O3	8.16	9.94
V_O3+O3	—	9.99
V_Ga+Ga	18.81	16.05
V_Ga1+O1	9.08	9.71
V_Ga1+O2	9.05	9.28
V_Ga1+O3	8.62	9.76
V_Ga2+O1	9.81	10.86
V_Ga2+O2	10.38	9.97
V_Ga2+O3	9.37	10.35
O_i+O_i	—	4.75
Ga_i+O_i	—	2.83
Ga_i+Ga_i	—	8.06

Table 3. Migration direction and migration barrier of O_i interstitial
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Table 3. Migration direction and migration barrier of O_i interstitial
Migration direction of interstitials Migration distance Migration barrier E_MB/eV
O₁ → O_i 2.629 0.81
O₂ → O_i 3.159 0.13
O₃ → O_i 2.637 4.58

Table 4. Position and forming energy of Ga_i interstitial atoms

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Table 4. Position and forming energy of Ga_i interstitial atoms

Defect	Position	Formation energy E_f/eV
Ga_i1	（0.5，0，0.5）	5.91
Ga_i2	（0.5，0.33，0.5）	6.02
Ga_i3	（0.5，0，0.75）	5.89
Ga_i4	（0.5 0.33 0.75）	6.05
Ga_i5	（0.383，0.33，0.73）	4.00
Ga_i6	（0.25，0.165，0.5）	4.13
Ga_i7	（0.219，0，0.55）	4.15

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Ruixia MIAO, Jie YAN, Jiamei NIU, Xiaotan JIA. Theoretical Study on the Migration Behavior of Point Defects in β-Ga₂O₃ under Irradiation[J]. Acta Photonica Sinica, 2025, 54(5): 0516002

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Paper Information

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Received: Nov. 14, 2024

Accepted: Jan. 2, 2025

Published Online: Jun. 18, 2025

The Author Email: Ruixia MIAO (miao9508301@163.com)

DOI:10.3788/gzxb20255405.0516002

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Comparison of single defect formation energies calculated in β-Ga2O3 with literature data

Table 1. Comparison of single defect formation energies calculated in β-Ga2O3 with literature data

Table 2. Comparison of the double-defect formation energies calculated in β-Ga2O3 with the literature data

Table 2. Comparison of the double-defect formation energies calculated in β-Ga2O3 with the literature data

Table 3. Migration direction and migration barrier of Oi interstitial

Table 3. Migration direction and migration barrier of Oi interstitial

Table 4. Position and forming energy of Gai interstitial atoms

Table 4. Position and forming energy of Gai interstitial atoms

Table 1. Comparison of single defect formation energies calculated in β-Ga₂O₃ with literature data

Table 1. Comparison of single defect formation energies calculated in β-Ga₂O₃ with literature data

Table 2. Comparison of the double-defect formation energies calculated in β-Ga₂O₃ with the literature data

Table 2. Comparison of the double-defect formation energies calculated in β-Ga₂O₃ with the literature data

Table 3. Migration direction and migration barrier of O_i interstitial

Table 3. Migration direction and migration barrier of O_i interstitial

Table 4. Position and forming energy of Ga_i interstitial atoms

Table 4. Position and forming energy of Ga_i interstitial atoms