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J. Semicond. > 2022, Volume 43?>?Issue 11?> 112801

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Clarifying the atomic origin of electron killers in β-Ga₂O₃ from the first-principles study of electron capture rates

Zhaojun Suo^{1, 2}, Linwang Wang^1, , Shushen Li^{1, 2} and Junwei Luo^{1, 2,}

+ Author Affiliations + Find other works by these authors

• 1. State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, ChinaState Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China
• 2. Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, ChinaCenter of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

Author Bio:

• Zhaojun Suo is a Ph.D. candidate at the Institute of Semiconductors CAS, under the supervision of Professor Junwei Luo. Her research focuses on semiconductor defect calculation and related methods, and laser-induced phase transition.
• Linwang Wang got his Ph.D. from Cornell University. After postdoctoral work at Cornell University and National Renewable Energy Laboratory, he worked at National Renewable Energy Laboratory and Lawrence Berkeley National Laboratory. He is a chief scientist at the Institute of Semiconductors CAS. His research focuses on the development of first-principles methods and software packages in semiconductor materials, new energy materials, or related devices.
• Junwei Luo received his Ph.D. from the Institute of Semiconductors CAS in 2007. He was then appointed as a postdoc fellow, scientist, and senior scientist at the U.S. DOE's National Renewable Energy Laboratory (NREL). He returned to the Institute of Semiconductors as a professor in 2014. He currently focuses on semiconductor physics and silicon-based light emitting materials.

• Zhaojun Suo
• Linwang Wang
• Shushen Li
• Junwei Luo

 Corresponding author: Linwang Wang, lwwang@semi.ac.cn; Junwei Luo, jwluo@semi.ac.cn

DOI: 10.1088/1674-4926/43/11/112801

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Abstract: The emerging wide bandgap semiconductor $ \beta $-Ga₂O₃ has attracted great interest due to its promising applications for high-power electronic devices and solar-blind ultraviolet photodetectors. Deep-level defects in $ \beta $-Ga₂O₃ have been intensively studied towards improving device performance. Deep-level signatures E₁, E₂, and E₃ with energy positions of 0.55–0.63, 0.74–0.81, and 1.01–1.10 eV below the conduction band minimum have frequently been observed and extensively investigated, but their atomic origins are still under debate. In this work, we attempt to clarify these deep-level signatures from the comparison of theoretically predicted electron capture cross-sections of suggested candidates, Ti and Fe substituting Ga on a tetrahedral site (Ti_GaI and Fe_GaI) and an octahedral site (Ti_GaII and Fe_GaII), to experimentally measured results. The first-principles approach predicted electron capture cross-sections of Ti_GaI and Ti_GaII defects are 8.56 × 10^–14 and 2.97 × 10^–13 cm², in good agreement with the experimental values of E₁ and E₃ centers, respectively. We, therefore, confirmed that E₁ and E₃ centers are indeed associated with Ti_GaI and Ti_GaII defects, respectively. Whereas the predicted electron capture cross-sections of Fe_Ga defect are two orders of magnitude larger than the experimental value of the E₂, indicating E₂ may have other origins like C_Ga and Ga_i, rather than common believed Fe_Ga.

Key words: wide bandgap semiconductor, defects, carrier trap, electron-phonon coupling; first-principles calculation

References

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[3]	Gu Y X, Shi L, Luo J W, et al. Directly confirming the Z1/2 center as the electron trap in SiC through accessing the nonradiative recombination. Phys Status Solidi R, 2022, 16, 2100458 doi: 10.1002/pssr.202100458
[4]	Irmscher K, Galazka Z, Pietsch M, et al. Electrical properties of β-Ga2O3 single crystals grown by the Czochralski method. J Appl Phys, 2011, 110, 063720 doi: 10.1063/1.3642962
[5]	Farzana E, Chaiken M F, Blue T E, et al. Impact of deep level defects induced by high energy neutron radiation in β-Ga2O3. APL Mater, 2019, 7, 022502 doi: 10.1063/1.5054606
[6]	Polyakov A Y, Smirnov N B, Shchemerov I V, et al. Compensation and persistent photocapacitance in homoepitaxial Sn-doped β-Ga2O3. J Appl Phys, 2018, 123, 115702 doi: 10.1063/1.5025916
[7]	Ingebrigtsen M E, Kuznetsov A Y, Svensson B G, et al. Impact of proton irradiation on conductivity and deep level defects in β-Ga2O3. APL Mater, 2019, 7, 022510 doi: 10.1063/1.5054826
[8]	Ingebrigtsen M E, Varley J B, Kuznetsov A Y, et al. Iron and intrinsic deep level states in Ga2O3. Appl Phys Lett, 2018, 112, 042104 doi: 10.1063/1.5020134
[9]	Polyakov A Y, Smirnov N B, Shchemerov I V, et al. Point defect induced degradation of electrical properties of Ga2O3 by 10?MeV proton damage. Appl Phys Lett, 2018, 112, 032107 doi: 10.1063/1.5012993
[10]	Zimmermann C, Frodason Y K, Barnard A W, et al. Ti- and Fe-related charge transition levels in β-Ga2O3. Appl Phys Lett, 2020, 116, 072101 doi: 10.1063/1.5139402
[11]	Zimmermann C, Kalmann Frodason Y, R?nning V, et al. Combining steady-state photo-capacitance spectra with first-principles calculations: The case of Fe and Ti in β-Ga2O3. New J Phys, 2020, 22, 063033 doi: 10.1088/1367-2630/ab8e5b
[12]	Polyakov A Y, Smirnov N B, Shchemerov I V, et al. Defects responsible for charge carrier removal and correlation with deep level introduction in irradiated β-Ga2O3. Appl Phys Lett, 2018, 113, 092102 doi: 10.1063/1.5049130
[13]	Zimmermann C, R?nning V, Kalmann Frodason Y, et al. Primary intrinsic defects and their charge transition levels in β-Ga2O3. Phys Rev Mater, 2020, 4, 074605 doi: 10.1103/PhysRevMaterials.4.074605
[14]	Lee M H, Peterson R L. Interfacial reactions of titanium/gold ohmic contacts with Sn-doped β-Ga2O3. APL Mater, 2019, 7, 022524 doi: 10.1063/1.5054624
[15]	Zhang Z, Farzana E, Arehart A R, et al. Deep level defects throughout the bandgap of (010) β-Ga2O3 detected by optically and thermally stimulated defect spectroscopy. Appl Phys Lett, 2016, 108, 052105 doi: 10.1063/1.4941429
[16]	Jia W L, Fu J Y, Cao Z Y, et al. Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines. J Comput Phys, 2013, 251, 102 doi: 10.1016/j.jcp.2013.05.005
[17]	Jia W L, Cao Z Y, Wang L, et al. The analysis of a plane wave pseudopotential density functional theory code on a GPU machine. Comput Phys Commun, 2013, 184, 9 doi: 10.1016/j.cpc.2012.08.002
[18]	Hamann D R. Optimized norm-conserving Vanderbilt pseudopotentials. Phys Rev B, 2013, 88, 085117 doi: 10.1103/PhysRevB.88.085117
[19]	Heyd J, Scuseria G E, Ernzerhof M. Hybrid functionals based on a screened Coulomb potential. J Chem Phys, 2003, 118, 8207 doi: 10.1063/1.1564060
[20]	Bhandari S, Zvanut M E, Varley J B. Optical absorption of Fe in doped Ga2O3. J Appl Phys, 2019, 126, 165703 doi: 10.1063/1.5124825
[21]	Frodason Y K, Zimmermann C, Verhoeven E F, et al. Multistability of isolated and hydrogenated Ga-O divacancies in β-Ga2O3. Phys Rev Materials, 2021, 5, 025402 doi: 10.1103/PhysRevMaterials.5.025402
[22]	Varley J B, Weber J R, Janotti A, et al. Oxygen vacancies and donor impurities in β-Ga2O3. Appl Phys Lett, 2010, 97, 142106 doi: 10.1063/1.3499306
[23]	Zacherle T, Schmidt P C, Martin M. Ab initio calculations on the defect structure of β-Ga2O3. Phys Rev B, 2013, 87, 235206 doi: 10.1103/PhysRevB.87.235206
[24]	?hman J, Svensson G, Albertsson J. A reinvestigation of β-gallium oxide. Acta Crystallogr C, 1996, 52, 1336 doi: 10.1107/S0108270195016404
[25]	Orita M, Ohta H, Hirano M, et al. Deep-ultraviolet transparent conductive β-Ga2O3 thin films. Appl Phys Lett, 2000, 77, 4166 doi: 10.1063/1.1330559
[26]	Thermochemical Data of Pure Substances. Part I + II. Von I. Barin. VCH Verlagsgesellschaft, Weinheim/VCH Publishers, New York 1989. Part I: I-1 – I 87, S. 1–816; Part II: VI, S. 817–1739; Geb. DM 680.00. — ISBN 3-527-27812-5/0-89573-866-X - Maier=1990-Angewandte Chemie-Wiley Online Library, https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.19901020738
[27]	Freysoldt C, Grabowski B, Hickel T, et al. First-principles calculations for point defects in solids. Rev Mod Phys, 2014, 86, 253 doi: 10.1103/RevModPhys.86.253
[28]	Wei S H. Overcoming the doping bottleneck in semiconductors. Comput Mater Sci, 2004, 30, 337 doi: 10.1016/j.commatsci.2004.02.024
[29]	Suo Z J, Luo J W, Li S S, et al. Image charge interaction correction in charged-defect calculations. Phys Rev B, 2020, 102, 174110 doi: 10.1103/PhysRevB.102.174110
[30]	Xiao Y, Wang Z W, Shi L, et al. Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach. Sci China Phys Mech Astron, 2020, 63, 277312 doi: 10.1007/s11433-020-1550-4
[31]	Shi L, Wang L W. Ab initio calculations of deep-level carrier nonradiative recombination rates in bulk semiconductors. Phys Rev Lett, 2012, 109, 245501 doi: 10.1103/PhysRevLett.109.245501
[32]	Shi L, Xu K, Wang L W. Comparative study of ab initio nonradiative recombination rate calculations under different formalisms. Phys Rev B, 2015, 91, 205315 doi: 10.1103/PhysRevB.91.205315
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Fig. 1.  (Color online) The partial charge density of the defect states of (a) Ti_GaI (substitute on the tetrahedral site) and (b) Ti_GaII (substitute on the octahedral site) defects in $ \beta $-Ga₂O₃.

DownLoad: Full-Size Img PowerPoint

Fig. 2.  (Color online) The defect transition levels of Ti_Ga and Fe_Ga in $ \beta $-Ga₂O₃ predicted by the first-principles calculations compared with the defect signatures E₁, E₂, E₃ observed in DLTS measurements^[4]. All energy levels are referenced to the CBM, which is 4.9 eV above the VBM and gives rise to $ \beta $-Ga₂O₃ a bandgap of 4.9 eV.

DownLoad: Full-Size Img PowerPoint

Fig. 3.  (Color online) First-principles-calculated σ_n as a function of the transition level ε_i/f for TiGa and FeGa at 300 K. The vertical arrows pointed out the σ_n using the calculated transition levels ε_i/f in Table 3. The energy is referenced to the CBM which is 0 eV.

DownLoad: Full-Size Img PowerPoint

Fig. 4.  (Color online) Items in |V_C|² for Ti_Ga and Fe_Ga defects. Ph-DOS as a function of phonon frequency for the supercell containing (a) Ti_Ga and (b) Fe_Ga. The coupling constant |V_C|² as a function of phonon frequency in the electron-phonon coupling with (c) Ti_GaI, (d) Ti_GaII, (e) Fe_GaI, and (f) Fe_GaII.

DownLoad: Full-Size Img PowerPoint

Fig. 5.  (Color online) The formation energy of Ti_Ga and Fe_Ga defects as a function of Fermi level under (a) O-poor conditions and (b) O-rich conditions. The Fermi energy is referenced to CBM which is set to 0 eV.

DownLoad: Full-Size Img PowerPoint

Fig. 6.  (Color online) Schematic diagram for σ_n(ε_i/f) of E₂ candidates with proper reorganization energy λ. ε_i/f is referenced to CBM which is 0 eV at the right of the horizontal axis. The experimental defect level of E₂ is 0.74 eV^[4] below the CBM, shown as the vertical dotted line. The horizontal dotted lines indicate the minimum and maximum experimental σ_n ((0.3–3) × 10^–15 cm^2[4]) of E₂. For the candidates, the downward “parabola” is intrinsic and the maximum σ_n remains still (see the black curve which is for Fe_GaII from Fig. 3), while the reorganization energy can be adjusted through shifting the “parabola” curve left (increasing λ) and right (decreasing λ). Meanwhile, σ_n of the blue and red curves at 0.74 eV should be within the experimental range, σ_n of E₂, to give the reorganization energy at ~1.4 eV (left shifting) and ~0.1 eV (right shifting), respectively.

DownLoad: Full-Size Img PowerPoint

Table 1.   Compilation of energy levels (below the CBM and unit in eV) and electron capture cross-sections of three significant defect traps in $ \beta $-Ga₂O₃ obtained from different DLTS measurements.

Signature	E1	E2	E3	Reference
Level (eV)	0.55	0.74	1.04	Ref. [4]
	0.63	0.81	1.03	Ref. [5]
	–	0.80	1.10	Ref. [6]
$ {\sigma }_{n} $ (cm2)	(0.3–3) × 10–14	(0.3–3) × 10–15	(0.6–6) × 10–13	Ref. [4]
	(0.3–5) × 10–13	(0.2–1.2) × 10–15	2 × 10–14–1 × 10–12	Ref. [7]
	2.7 × 10–13	6 × 10–15	1 × 10–13	Ref. [5]

DownLoad: CSV

Table 2.   Lattice parameters ($a$, b, c, and $ \beta $), bandgap $ {E}_{\mathrm{g}\mathrm{a}\mathrm{p}} $, and formation energy $ \mathrm{\Delta }{H}_{\mathrm{f}} $ of $ \beta $-Ga₂O₃ obtained from our calculations, HSE06 results reported in the literature, and experimental measurements (Expt.).

Parameter	This work	HSE06	Expt.
$ a $ (?)	12.20	12.23a	12.214d
$ b $ (?)	3.03	3.03a	3.037d
$ c $ (?)	5.78	5.79a	5.798d
$ \beta $ (deg)	103.8	103.9b	103.8d
$ {E}_{\mathrm{g}\mathrm{a}\mathrm{p}} $ (eV)	4.9	4.9a	4.9e
$ \mathrm{\Delta }{H}_{\mathrm{f}}(\beta $-$ \mathrm{G}{\mathrm{a}}_{2}{\mathrm{O}}_{3}) $ (eV)	–12.7	–10.3c	–11.3f
a Ref. [21]; b Ref. [22]; c Ref. [23] ; d Ref. [24] ; e Ref. [25]; f Ref. [26].

DownLoad: CSV

Table 3.   First-principles calculated results of Ti_Ga and Fe_Ga defects in $ \beta $-Ga₂O₃. The transition levels $ {\varepsilon }_{i/f} $ and the configuration difference $ \mathrm{\Delta }Q $ are in comparison with those reported in the literature. Reorganization energies $ \lambda $, electron-phonon coupling constants $ {\left|{V}_{\mathrm{C}}\right|}^{2} $, and electron capture cross-sections $ \sigma_{n} $ of Ti_Ga and Fe_Ga are included.

Parameter	Defect	TiGaI	TiGaII	FeGaI	FeGaII
${\varepsilon }_{i/f}$ (eV)	Cal.	(+/0) 0.59	(+/0) 1.08	(0/–) 0.61	(0/–) 0.74
	Refs. [10, 11]	0.60	1.13	0.62	0.72
$ \mathrm{\Delta }Q $ (amu1/2/?)	Cal.	2.06	1.42	1.61	1.32
	Refs. [10, 11]	~2.0	1.35	1.63	1.22
$ \lambda $ (eV)	$ {E}_{ji}-{E}_{ii} $	1.06	0.81	0.76	0.70
$ {\left|{V}_{\mathrm{C}}\right|}^{2} $ (eV2)	Cal. 300 K	0.58	0.56	0.43	0.48
$ {\sigma }_{n} $ (cm2)	Cal. 300 K	8.56 × 10–14	2.97 × 10–13	4.23 × 10–13	6.42 × 10–13

DownLoad: CSV

[1]	Pearton S J, Yang J C, Cary P H IV, et al. A review of Ga2O3 materials, processing, and devices. Appl Phys Rev, 2018, 5, 011301 doi: 10.1063/1.5006941
[2]	Higashiwaki M, Sasaki K, Murakami H, et al. Recent progress in Ga2O3 power devices. Semicond Sci Technol, 2016, 31, 034001 doi: 10.1088/0268-1242/31/3/034001
[3]	Gu Y X, Shi L, Luo J W, et al. Directly confirming the Z1/2 center as the electron trap in SiC through accessing the nonradiative recombination. Phys Status Solidi R, 2022, 16, 2100458 doi: 10.1002/pssr.202100458
[4]	Irmscher K, Galazka Z, Pietsch M, et al. Electrical properties of β-Ga2O3 single crystals grown by the Czochralski method. J Appl Phys, 2011, 110, 063720 doi: 10.1063/1.3642962
[5]	Farzana E, Chaiken M F, Blue T E, et al. Impact of deep level defects induced by high energy neutron radiation in β-Ga2O3. APL Mater, 2019, 7, 022502 doi: 10.1063/1.5054606
[6]	Polyakov A Y, Smirnov N B, Shchemerov I V, et al. Compensation and persistent photocapacitance in homoepitaxial Sn-doped β-Ga2O3. J Appl Phys, 2018, 123, 115702 doi: 10.1063/1.5025916
[7]	Ingebrigtsen M E, Kuznetsov A Y, Svensson B G, et al. Impact of proton irradiation on conductivity and deep level defects in β-Ga2O3. APL Mater, 2019, 7, 022510 doi: 10.1063/1.5054826
[8]	Ingebrigtsen M E, Varley J B, Kuznetsov A Y, et al. Iron and intrinsic deep level states in Ga2O3. Appl Phys Lett, 2018, 112, 042104 doi: 10.1063/1.5020134
[9]	Polyakov A Y, Smirnov N B, Shchemerov I V, et al. Point defect induced degradation of electrical properties of Ga2O3 by 10?MeV proton damage. Appl Phys Lett, 2018, 112, 032107 doi: 10.1063/1.5012993
[10]	Zimmermann C, Frodason Y K, Barnard A W, et al. Ti- and Fe-related charge transition levels in β-Ga2O3. Appl Phys Lett, 2020, 116, 072101 doi: 10.1063/1.5139402
[11]	Zimmermann C, Kalmann Frodason Y, R?nning V, et al. Combining steady-state photo-capacitance spectra with first-principles calculations: The case of Fe and Ti in β-Ga2O3. New J Phys, 2020, 22, 063033 doi: 10.1088/1367-2630/ab8e5b
[12]	Polyakov A Y, Smirnov N B, Shchemerov I V, et al. Defects responsible for charge carrier removal and correlation with deep level introduction in irradiated β-Ga2O3. Appl Phys Lett, 2018, 113, 092102 doi: 10.1063/1.5049130
[13]	Zimmermann C, R?nning V, Kalmann Frodason Y, et al. Primary intrinsic defects and their charge transition levels in β-Ga2O3. Phys Rev Mater, 2020, 4, 074605 doi: 10.1103/PhysRevMaterials.4.074605
[14]	Lee M H, Peterson R L. Interfacial reactions of titanium/gold ohmic contacts with Sn-doped β-Ga2O3. APL Mater, 2019, 7, 022524 doi: 10.1063/1.5054624
[15]	Zhang Z, Farzana E, Arehart A R, et al. Deep level defects throughout the bandgap of (010) β-Ga2O3 detected by optically and thermally stimulated defect spectroscopy. Appl Phys Lett, 2016, 108, 052105 doi: 10.1063/1.4941429
[16]	Jia W L, Fu J Y, Cao Z Y, et al. Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines. J Comput Phys, 2013, 251, 102 doi: 10.1016/j.jcp.2013.05.005
[17]	Jia W L, Cao Z Y, Wang L, et al. The analysis of a plane wave pseudopotential density functional theory code on a GPU machine. Comput Phys Commun, 2013, 184, 9 doi: 10.1016/j.cpc.2012.08.002
[18]	Hamann D R. Optimized norm-conserving Vanderbilt pseudopotentials. Phys Rev B, 2013, 88, 085117 doi: 10.1103/PhysRevB.88.085117
[19]	Heyd J, Scuseria G E, Ernzerhof M. Hybrid functionals based on a screened Coulomb potential. J Chem Phys, 2003, 118, 8207 doi: 10.1063/1.1564060
[20]	Bhandari S, Zvanut M E, Varley J B. Optical absorption of Fe in doped Ga2O3. J Appl Phys, 2019, 126, 165703 doi: 10.1063/1.5124825
[21]	Frodason Y K, Zimmermann C, Verhoeven E F, et al. Multistability of isolated and hydrogenated Ga-O divacancies in β-Ga2O3. Phys Rev Materials, 2021, 5, 025402 doi: 10.1103/PhysRevMaterials.5.025402
[22]	Varley J B, Weber J R, Janotti A, et al. Oxygen vacancies and donor impurities in β-Ga2O3. Appl Phys Lett, 2010, 97, 142106 doi: 10.1063/1.3499306
[23]	Zacherle T, Schmidt P C, Martin M. Ab initio calculations on the defect structure of β-Ga2O3. Phys Rev B, 2013, 87, 235206 doi: 10.1103/PhysRevB.87.235206
[24]	?hman J, Svensson G, Albertsson J. A reinvestigation of β-gallium oxide. Acta Crystallogr C, 1996, 52, 1336 doi: 10.1107/S0108270195016404
[25]	Orita M, Ohta H, Hirano M, et al. Deep-ultraviolet transparent conductive β-Ga2O3 thin films. Appl Phys Lett, 2000, 77, 4166 doi: 10.1063/1.1330559
[26]	Thermochemical Data of Pure Substances. Part I + II. Von I. Barin. VCH Verlagsgesellschaft, Weinheim/VCH Publishers, New York 1989. Part I: I-1 – I 87, S. 1–816; Part II: VI, S. 817–1739; Geb. DM 680.00. — ISBN 3-527-27812-5/0-89573-866-X - Maier=1990-Angewandte Chemie-Wiley Online Library, https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.19901020738
[27]	Freysoldt C, Grabowski B, Hickel T, et al. First-principles calculations for point defects in solids. Rev Mod Phys, 2014, 86, 253 doi: 10.1103/RevModPhys.86.253
[28]	Wei S H. Overcoming the doping bottleneck in semiconductors. Comput Mater Sci, 2004, 30, 337 doi: 10.1016/j.commatsci.2004.02.024
[29]	Suo Z J, Luo J W, Li S S, et al. Image charge interaction correction in charged-defect calculations. Phys Rev B, 2020, 102, 174110 doi: 10.1103/PhysRevB.102.174110
[30]	Xiao Y, Wang Z W, Shi L, et al. Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach. Sci China Phys Mech Astron, 2020, 63, 277312 doi: 10.1007/s11433-020-1550-4
[31]	Shi L, Wang L W. Ab initio calculations of deep-level carrier nonradiative recombination rates in bulk semiconductors. Phys Rev Lett, 2012, 109, 245501 doi: 10.1103/PhysRevLett.109.245501
[32]	Shi L, Xu K, Wang L W. Comparative study of ab initio nonradiative recombination rate calculations under different formalisms. Phys Rev B, 2015, 91, 205315 doi: 10.1103/PhysRevB.91.205315
[33]	Wang L W. Some recent advances in ab initio calculations of nonradiative decay rates of point defects in semiconductors. J Semicond, 2019, 40, 091101 doi: 10.1088/1674-4926/40/9/091101
[34]	Huang K. On the applicability of adiabatic approximation in multiphonon recombination theory. J Semicond, 2019, 40, 090102 doi: 10.1088/1674-4926/40/9/090102
[35]	Zhang Y. Applications of Huang-Rhys theory in semiconductor optical spectroscopy. J Semicond, 2019, 40, 091102 doi: 10.1088/1674-4926/40/9/091102
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[39]	Alkauskas A, Yan Q M, van de Walle C G. First-principles theory of nonradiative carrier capture via multiphonon emission. Phys Rev B, 2014, 90, 075202 doi: 10.1103/PhysRevB.90.075202
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[41]	Zhang J Y, Shi J L, Qi D C, et al. Recent progress on the electronic structure, defect, and doping properties of Ga2O3. APL Mater, 2020, 8, 020906 doi: 10.1063/1.5142999
[42]	Lany S. Defect phase diagram for doping of Ga2O3. APL Mater, 2018, 6, 046103 doi: 10.1063/1.5019938

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Received: 27 April 2022 Revised: 29 May 2022 Online: Accepted Manuscript: 03 August 2022Uncorrected proof: 05 August 2022Published: 01 November 2022

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Article Navigation >  Journal of Semiconductors  > 2022  >  43(11): 112801

Zhaojun Suo, Linwang Wang, Shushen Li, Junwei Luo. Clarifying the atomic origin of electron killers in β-Ga2O3 from the first-principles study of electron capture rates[J]. Journal of Semiconductors, 2022, 43(11): 112801. doi: 10.1088/1674-4926/43/11/112801 ****Z J Suo, L W Wang, S S Li, J W Luo. Clarifying the atomic origin of electron killers in β-Ga2O3 from the first-principles study of electron capture rates[J]. J. Semicond, 2022, 43(11): 112801. doi: 10.1088/1674-4926/43/11/112801

Citation:

Zhaojun Suo, Linwang Wang, Shushen Li, Junwei Luo. Clarifying the atomic origin of electron killers in β-Ga2O3 from the first-principles study of electron capture rates[J]. Journal of Semiconductors, 2022, 43(11): 112801. doi: 10.1088/1674-4926/43/11/112801 **** Z J Suo, L W Wang, S S Li, J W Luo. Clarifying the atomic origin of electron killers in β-Ga2O3 from the first-principles study of electron capture rates[J]. J. Semicond, 2022, 43(11): 112801. doi: 10.1088/1674-4926/43/11/112801

Zhaojun Suo, Linwang Wang, Shushen Li, Junwei Luo. Clarifying the atomic origin of electron killers in β-Ga2O3 from the first-principles study of electron capture rates[J]. Journal of Semiconductors, 2022, 43(11): 112801. doi: 10.1088/1674-4926/43/11/112801 ****Z J Suo, L W Wang, S S Li, J W Luo. Clarifying the atomic origin of electron killers in β-Ga2O3 from the first-principles study of electron capture rates[J]. J. Semicond, 2022, 43(11): 112801. doi: 10.1088/1674-4926/43/11/112801

Citation:

Zhaojun Suo, Linwang Wang, Shushen Li, Junwei Luo. Clarifying the atomic origin of electron killers in β-Ga2O3 from the first-principles study of electron capture rates[J]. Journal of Semiconductors, 2022, 43(11): 112801. doi: 10.1088/1674-4926/43/11/112801 **** Z J Suo, L W Wang, S S Li, J W Luo. Clarifying the atomic origin of electron killers in β-Ga2O3 from the first-principles study of electron capture rates[J]. J. Semicond, 2022, 43(11): 112801. doi: 10.1088/1674-4926/43/11/112801

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Clarifying the atomic origin of electron killers in β-Ga₂O₃ from the first-principles study of electron capture rates

DOI: 10.1088/1674-4926/43/11/112801

• Zhaojun Suo^{1, 2}, 
• Linwang Wang^1,  , 
• Shushen Li^{1, 2}, 
• Junwei Luo^{1, 2,} 

• 1.

  State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China

• 2.

  Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

More Information

• Zhaojun Suo：is a Ph.D. candidate at the Institute of Semiconductors CAS, under the supervision of Professor Junwei Luo. Her research focuses on semiconductor defect calculation and related methods, and laser-induced phase transition
• Linwang Wang：got his Ph.D. from Cornell University. After postdoctoral work at Cornell University and National Renewable Energy Laboratory, he worked at National Renewable Energy Laboratory and Lawrence Berkeley National Laboratory. He is a chief scientist at the Institute of Semiconductors CAS. His research focuses on the development of first-principles methods and software packages in semiconductor materials, new energy materials, or related devices
• Junwei Luo：received his Ph.D. from the Institute of Semiconductors CAS in 2007. He was then appointed as a postdoc fellow, scientist, and senior scientist at the U.S. DOE's National Renewable Energy Laboratory (NREL). He returned to the Institute of Semiconductors as a professor in 2014. He currently focuses on semiconductor physics and silicon-based light emitting materials
• Corresponding author: lwwang@semi.ac.cn; jwluo@semi.ac.cn
• Received Date: 2022-04-27
  
• Revised Date: 2022-05-29
Available Online: 2022-08-03

Abstract

• Abstract

  The emerging wide bandgap semiconductor $ \beta $-Ga₂O₃ has attracted great interest due to its promising applications for high-power electronic devices and solar-blind ultraviolet photodetectors. Deep-level defects in $ \beta $-Ga₂O₃ have been intensively studied towards improving device performance. Deep-level signatures E₁, E₂, and E₃ with energy positions of 0.55–0.63, 0.74–0.81, and 1.01–1.10 eV below the conduction band minimum have frequently been observed and extensively investigated, but their atomic origins are still under debate. In this work, we attempt to clarify these deep-level signatures from the comparison of theoretically predicted electron capture cross-sections of suggested candidates, Ti and Fe substituting Ga on a tetrahedral site (Ti_GaI and Fe_GaI) and an octahedral site (Ti_GaII and Fe_GaII), to experimentally measured results. The first-principles approach predicted electron capture cross-sections of Ti_GaI and Ti_GaII defects are 8.56 × 10^–14 and 2.97 × 10^–13 cm², in good agreement with the experimental values of E₁ and E₃ centers, respectively. We, therefore, confirmed that E₁ and E₃ centers are indeed associated with Ti_GaI and Ti_GaII defects, respectively. Whereas the predicted electron capture cross-sections of Fe_Ga defect are two orders of magnitude larger than the experimental value of the E₂, indicating E₂ may have other origins like C_Ga and Ga_i, rather than common believed Fe_Ga.

   

  Keywords:
  • wide bandgap semiconductor, 
  • defects, 
  • carrier trap, 
  • electron-phonon coupling; first-principles calculation
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References(42)

• References

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• Fig. 1. (Color online) The partial charge density of the defect states of (a) Ti_GaI (substitute on the tetrahedral site) and (b) Ti_GaII (substitute on the octahedral site) defects in $ \beta $-Ga₂O₃.
• Fig. 2. (Color online) The defect transition levels of Ti_Ga and Fe_Ga in $ \beta $-Ga₂O₃ predicted by the first-principles calculations compared with the defect signatures E₁, E₂, E₃ observed in DLTS measurements^[4]. All energy levels are referenced to the CBM, which is 4.9 eV above the VBM and gives rise to $ \beta $-Ga₂O₃ a bandgap of 4.9 eV.
• Fig. 3. (Color online) First-principles-calculated σ_n as a function of the transition level ε_i/f for TiGa and FeGa at 300 K. The vertical arrows pointed out the σ_n using the calculated transition levels ε_i/f in Table 3. The energy is referenced to the CBM which is 0 eV.
• Fig. 4. (Color online) Items in |V_C|² for Ti_Ga and Fe_Ga defects. Ph-DOS as a function of phonon frequency for the supercell containing (a) Ti_Ga and (b) Fe_Ga. The coupling constant |V_C|² as a function of phonon frequency in the electron-phonon coupling with (c) Ti_GaI, (d) Ti_GaII, (e) Fe_GaI, and (f) Fe_GaII.
• Fig. 5. (Color online) The formation energy of Ti_Ga and Fe_Ga defects as a function of Fermi level under (a) O-poor conditions and (b) O-rich conditions. The Fermi energy is referenced to CBM which is set to 0 eV.
• Fig. 6. (Color online) Schematic diagram for σ_n(ε_i/f) of E₂ candidates with proper reorganization energy λ. ε_i/f is referenced to CBM which is 0 eV at the right of the horizontal axis. The experimental defect level of E₂ is 0.74 eV^[4] below the CBM, shown as the vertical dotted line. The horizontal dotted lines indicate the minimum and maximum experimental σ_n ((0.3–3) × 10^–15 cm^2[4]) of E₂. For the candidates, the downward “parabola” is intrinsic and the maximum σ_n remains still (see the black curve which is for Fe_GaII from Fig. 3), while the reorganization energy can be adjusted through shifting the “parabola” curve left (increasing λ) and right (decreasing λ). Meanwhile, σ_n of the blue and red curves at 0.74 eV should be within the experimental range, σ_n of E₂, to give the reorganization energy at ~1.4 eV (left shifting) and ~0.1 eV (right shifting), respectively.