First-Principle Study on Photoelectric Properties of Mg, N Doped β-Ga2O3

Abstract

Abstract: The structural, electronic and optical properties of Mg single doped, N single doped and different concentrations Mg-N co-doped β-Ga₂O₃ were studied via the first-principles calculation based on density function theory. This work aims to improve the effect of p-type β-Ga₂O₃doping. Five models were built including Mg single doped, N-single doped, 1 Mg-N doped, 2 Mg-N doped and 3 Mg-N doped β-Ga₂O₃. Among them, the model of 3 Mg-N doped β-Ga₂O₃ shows the most stable structure than other doped systems. In attention to, the bandgap of 3 Mg-N doped β-Ga₂O₃ material is the smallest. And occupied states contributed by N 2p and Mg 3s inhibit the formation of oxygen vacancies, which increases the concentration of holes. Thus, 3 Mg-N doped β-Ga₂O₃ system displays excellent p-type feature. Adsorption peak is obvious red-shift in 3 Mg-N doped system, and the adsorption coefficient is bigger at solar-blind region, which is ascribed to the interband electron transition from the Ga 4s, Ga 4p, Mg 3s of conduct band to O 2p, N 2p of valence band. This work will provide a theoretical guide for the study and application of p-type β-Ga₂O₃ materials.

Key words: β-Ga₂O₃, doping, p-type doping, structural property, electronic property, optical property, first-principle

CLC Number:

O469

REN Shanshan, FU Xiaoqian, ZHAO He, WANG Honggang. First-Principle Study on Photoelectric Properties of Mg, N Doped β-Ga₂O₃[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 56-64.

References

[1] 张晋,胡壮壮,穆文祥,等.高质量氧化镓单晶及肖特基二极管的制备[J].人工晶体学报,2020,49(11):2194-2199.
ZHANG J, HU Z Z, MU W X, et al. High quality β-Ga₂O₃ single crystal and fabrication of Schottky diode[J]. Journal of Synthetic Crystals, 2020, 49(11): 2194-2199(in Chinese).
[2] 陶绪堂,穆文祥,贾志泰.宽禁带半导体氧化镓晶体和器件研究进展[J].中国材料进展,2020,39(2):113-123.
TAO X T, MU W X, JIA Z T. Research progress in the crystal growth and devices of wide-bandgap β-Ga₂O₃[J]. Materials China, 2020, 39(2): 113-123(in Chinese).
[3] 庄文昌,张洁,李钦堂,等.氧化镓纳米材料的制备及其在光电探测方面的应用研究进展[J].人工晶体学报,2020,49(12):2376-2382.
ZHUANG W C, ZHANG J, LI Q T, et al. Research progress on preparation of gallium oxide nanomaterials and its application in photoelectric detection[J]. Journal of Synthetic Crystals, 2020, 49(12): 2376-2382(in Chinese).
[4] LV Y, ZHOU X Y, LONG S B, et al. Lateral source field-plated β-Ga₂O₃ MOSFET with recorded breakdown voltage of 2360 V and low specific on-resistance of 560 mΩ·cm²[J]. Semiconductor Science and Technology, 2019, 34(11): 11LT02.
[5] HIGASHIWAKI M, SASAKI K, MURAKAMI H, et al. Recent progress in Ga₂O₃power devices[J]. Semiconductor Science and Technology, 2016, 31(3): 034001.
[6] GRUNDMANN M, STEFAN M, WENCKSTERN H V, et al. Modeling of Schottky barrier diode characteristics on heteroepitaxial β-gallium oxide thin films[C]//SPIE OPTO. Proc SPIE 10533, Oxide-Based Materials and Devices Ⅸ, San Francisco, California, USA, 2018, 1053: 105330C.
[7] SASAKI K, KURAMATA A, MASUI T, et al. Device-quality β-Ga₂O₃ epitaxial films fabricated by ozone molecular beam epitaxy[J]. Applied Physics Express, 2012, 5(3): 035502.
[8] SASAKI K, HIGASHIWAKI M, KURAMATA A, et al. Ga₂O₃ Schottky barrier diodes fabricated by using single-crystal β-Ga₂O₃ (010) substrates[J]. IEEE Electron Device Letters, 2013, 34(4): 493-495.
[9] HIGASHIWAKI M, SASAKI K, KURAMATA A, et al. Gallium oxide (Ga₂O₃) metal-semiconductor field-effect transistors on single-crystal β-Ga₂O₃ (010) substrates[J]. Applied Physics Letters, 2012, 100(1): 013504.
[10] SASAKI K, HIGASHIWAKI M, KURAMATA A, et al. MBE grown Ga₂O₃ and its power device applications[J]. Journal of Crystal Growth, 2013, 378: 591-595.
[11] GUO D Y, SHI H Z, QIAN Y P, et al. Fabrication of β-Ga₂O₃/ZnO heterojunction for solar-blind deep ultraviolet photodetection[J]. Semiconductor Science and Technology, 2017, 32(3): 03LT01.
[12] MAHMOUD W E. Solar blind avalanche photodetector based on the cation exchange growth of β-Ga₂O₃/SnO₂ bilayer heterostructure thin film[J]. Solar Energy Materials and Solar Cells, 2016, 152: 65-72.
[13] ZHOU H, MAIZE K, QIU G, et al. Β-Ga₂O₃ on insulator field-effect transistors with drain currents exceeding 1.5 A/mm and their self-heating effect[J]. Applied Physics Letters, 2017, 111(9): 092102.
[14] SHIMAMURA K, VÍLLORA E G, UJIIE T, et al. Excitation and photoluminescence of pure and Si-doped β-Ga₂O₃ single crystals[J]. Applied Physics Letters, 2008, 92(20): 201914.
[15] WONG M H, SASAKI K, KURAMATA A, et al. Field-plated Ga₂O₃ MOSFETs with a breakdown voltage of over 750 V[J]. IEEE Electron Device Letters, 2016, 37(2): 212-215.
[16] VARLEY J B, WEBER J R, JANOTTI A, et al. Oxygen vacancies and donor impurities in β-Ga₂O₃[J]. Applied Physics Letters, 2010, 97(14): 142106.
[17] ZHANG Y J, YAN J L, ZHAO G, et al. First-principles study on electronic structure and optical properties of Sn-doped β-Ga₂O₃[J]. Physica B: Condensed Matter, 2010, 405(18): 3899-3903.
[18] LANY S. Defect phase diagram for doping of Ga₂O₃[J]. APL Materials, 2018, 6(4): 046103.
[19] ALEMA F, HERTOG B, LEDYAEV O, et al. Solar blind photodetector based on epitaxial zinc doped Ga₂O₃ thin film[J]. Physica Status Solidi (a), 2017, 214(5): 1600688.
[20] FENG Q J, LIU J Y, YANG Y Q, et al. Catalytic growth and characterization of single crystalline Zn doped p-type β-Ga₂O₃ nanowires[J]. Journal of Alloys and Compounds, 2016, 687: 964-968.
[21] 杨子淑,段苹,邓金祥,等.不同浓度的Mg掺杂β-Ga₂O₃薄膜的制备与研究[J].真空,2021,58(3):30-34.
YANG Z S, DUAN P, DENG J X, et al. Preparation and study of Mg doped β-Ga₂O₃ films with different concentrations[J]. Vacuum, 2021, 58(3):30-34.
[22] TANG C, SUN J, LIN N, et al. Electronic structure and optical property of metal-doped Ga₂O₃: a first principles study[J]. RSC Advances, 2016, 6(82): 78322-78334.
[23] KYRTSOS A, MATSUBARA M, BELLOTTI E. On the feasibility of p-type Ga₂O₃[J]. Applied Physics Letters, 2018, 112(3): 032108.
[24] QIAN Y P, GUO D Y, CHU X L, et al. Mg-doped p-type β-Ga₂O₃ thin film for solar-blind ultraviolet photodetector[J]. Materials Letters, 2017, 209: 558-561.
[25] LIU L L, LI M K, YU D Q, et al. Fabrication and characteristics of N-doped β-Ga₂O₃ nanowires[J]. Applied Physics A, 2010, 98(4): 831-835.
[26] ZHANG L Y, YAN J L, ZHANG Y J, et al. First-principles study on electronic structure and optical properties of N-doped p-type β-Ga₂O₃[J]. Science China Physics, Mechanics and Astronomy, 2012, 55(1): 19-24.
[27] SUN D, GAO Y L, XUE J, et al. Defect stability and electronic structure of doped β-Ga₂O₃: a comprehensive ab initio study[J]. Journal of Alloys and Compounds, 2019, 794: 374-384.
[28] YUAN J H, GAO B, WANG W, et al. First-principles calculations of the electronic structure and optical properties of Y-Cu co-doped ZnO[J]. Acta Physico-Chimica Sinica, 2015, 31(7): 1302-1308.
[29] ZHANG L Y, YAN J L, ZHANG Y J, et al. A comparison of electronic structure and optical properties between N-doped β-Ga₂O₃ and N-Zn co-doped β-Ga₂O₃[J]. Physica B: Condensed Matter, 2012, 407(8): 1227-1231.
[30] SU Y L, GUO D Y, YE J H, et al. Deep level acceptors of Zn-Mg divalent ions dopants in β-Ga₂O₃ for the difficulty to p-type conductivity[J]. Journal of Alloys and Compounds, 2019, 782: 299-303.
[31] GELLER S. Crystal structure of β-Ga₂O₃[J]. The Journal of Chemical Physics, 1960, 33(3): 676-684.
[32] ÅHMAN J, SVENSSON G, ALBERTSSON J. A reinvestigation of β-gallium oxide[J]. Acta Crystallographica Section C, 1996, 52(6): 1336-1338.
[33] YOSHIOKA S, HAYASHI H, KUWABARA A, et al. Structures and energetics of Ga₂O₃ polymorphs[J]. Journal of Physics: Condensed Matter, 2007, 19(34): 346211.
[34] MEDVEDEVA J E, TEASLEY E N, HOFFMAN M D. Electronic band structure and carrier effective mass in calcium aluminates[J]. Physical Review B, 2007, 76(15): 155107.
[35] 周树仁,张红,莫慧兰,等.N掺杂对β-Ga₂O₃薄膜日盲紫外探测器性能的影响[J].物理学报,2021,70(17):319-327.
ZHOU S R, ZHANG H, MO H L, et al. Effect of N-doping on performance of β-Ga₂O₃ thin film solar-blind ultraviolet detector[J]. Acta Physica Sinica, 2021, 70(17): 319-327(in Chinese).
[36] GUPTA S, MAGYARI-KÖPE B, NISHI Y, et al. Achieving direct band gap in germanium through integration of Sn alloying and external strain[J]. Journal of Applied Physics, 2013, 113(7): 073707.
[37] FENG J, XIAO B, CHEN J C, et al. Optical properties of new photovoltaic materials: AgCuO₂ and Ag₂Cu₂O₃[J]. Solid State Communications, 2009, 149(37/38): 1569-1573.

First-Principle Study on Photoelectric Properties of Mg, N Doped β-Ga₂O₃

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