First-principles calculations of stability, optical properties, and non-radiative hole capture rates of carbon defects in wurtzite AlGaN alloys

doi:10.1088/1674-1056/ae156a

中国物理B ›› 2026, Vol. 35 ›› Issue (8): 87701-087701.doi: 10.1088/1674-1056/ae156a

First-principles calculations of stability, optical properties, and non-radiative hole capture rates of carbon defects in wurtzite AlGaN alloys

Qian-Ji Wang(王千觊)^1,2, Hao-Rui He(贺浩锐)³, Fang-Jing Kang(康芳静)¹, Ze Peng(彭泽)¹, Lin Shi(石林)⁴, Shao-Qiang Guo(郭少强)¹, Juan Lyu(吕娟)¹, Hai-Shan Zhang(张海山)^1,†, and Jian Gong(宫箭)^1,5,6,‡

1 School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China;
2 Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341100, China;
3 Inner Mongolia Aerospace Hong Gang Machinery Corporation Limited, Hohhot 010076, China;
4 Department of Physics, Yancheng Institute of Technology, Yancheng 224051, China;
5 College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot 010021, China;
6 Ordos Institute of Technology, Ordos 017000, China

收稿日期:2025-08-14 修回日期:2025-10-07 接受日期:2025-10-21 发布日期:2026-08-06
通讯作者: Hai-Shan Zhang, Jian Gong E-mail:hszhang@imu.edu.cn;ndgong@imu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12004204, 11964022, and 12274360), the Natural Science Foundation of Inner Mongolia Autonomous Region of China (Grant Nos. 2023ZD27 and 2024MS01010), the Science and Technology Plan Projects of Inner Mongolia Autonomous Region of China (Grant No. 2023KYPT0012), and the GHfund B (Grant No. ghfund202407028086).

First-principles calculations of stability, optical properties, and non-radiative hole capture rates of carbon defects in wurtzite AlGaN alloys

1 School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China;
2 Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341100, China;
3 Inner Mongolia Aerospace Hong Gang Machinery Corporation Limited, Hohhot 010076, China;
4 Department of Physics, Yancheng Institute of Technology, Yancheng 224051, China;
5 College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot 010021, China;
6 Ordos Institute of Technology, Ordos 017000, China

Received:2025-08-14 Revised:2025-10-07 Accepted:2025-10-21 Published:2026-08-06
Contact: Hai-Shan Zhang, Jian Gong E-mail:hszhang@imu.edu.cn;ndgong@imu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12004204, 11964022, and 12274360), the Natural Science Foundation of Inner Mongolia Autonomous Region of China (Grant Nos. 2023ZD27 and 2024MS01010), the Science and Technology Plan Projects of Inner Mongolia Autonomous Region of China (Grant No. 2023KYPT0012), and the GHfund B (Grant No. ghfund202407028086).

摘要/Abstract

摘要： AlGaN alloy has a wide range of applications in ultraviolet photodetectors. Carbon defects, though detrimental as carrier capture centers, offer a tunable pathway for defect-mediated optoelectronic engineering in AlGaN alloys. By combining first-principles calculations with configurational sampling, we systematically resolve the thermodynamic stability of Al$_{x}$Ga$_{1-x}$N ($x = 0.33$, 0.50, 0.61) alloy, and determine that the carbon atom will occupy the nitrogen point position. Taking into account $c$-axis polarity of {wurtzite} structure and carbon-on-nitrogen substitutional defect (C$_{\rm N}$) nearest neighbor atomic arrangement, the eight possible configurations are constructed, and the polarity has little effect on the total energy ($\Delta E$ is 0.02 eV-0.07 eV). After ignoring the $c$-axis polarity, the formation energy of 8 possible C$_{\rm N}$ defect configurations increases linearly with the number of Al neighbors ($n = 0$, 1, 2, 3, 4, meaning the number of Ga neighbors is 4, 3, 2, 1, 0), and the influence of different configurations on the transition level is less than 0.2 eV. Because the formation energy difference of five configurations is less than 1.22 eV, all these defect configurations may appear in the actual growth process of AlGaN alloy. In addition, the calculation results of the optical transition process show that the photoabsorption (PA) and photoluminescence (PL) energies are also linear with the Al contents. For the non-radiative recombination process of defect transition levels, since the 5 possible configurations produce a transition level fluctuation within 0.18 eV, each 0.1-eV energy fluctuation corresponds to an order of magnitude in the hole capture cross-section fluctuation. Strategic Al content modulation enables precise tuning of defect transition levels, offering a direct route to suppress non-radiative recombination in ultraviolet (UV) photodetectors.

关键词: AlGaN alloy, point defect, non-radiative recombination, capture cross-section, first-principles calculation

Abstract: AlGaN alloy has a wide range of applications in ultraviolet photodetectors. Carbon defects, though detrimental as carrier capture centers, offer a tunable pathway for defect-mediated optoelectronic engineering in AlGaN alloys. By combining first-principles calculations with configurational sampling, we systematically resolve the thermodynamic stability of Al$_{x}$Ga$_{1-x}$N ($x = 0.33$, 0.50, 0.61) alloy, and determine that the carbon atom will occupy the nitrogen point position. Taking into account $c$-axis polarity of {wurtzite} structure and carbon-on-nitrogen substitutional defect (C$_{\rm N}$) nearest neighbor atomic arrangement, the eight possible configurations are constructed, and the polarity has little effect on the total energy ($\Delta E$ is 0.02 eV-0.07 eV). After ignoring the $c$-axis polarity, the formation energy of 8 possible C$_{\rm N}$ defect configurations increases linearly with the number of Al neighbors ($n = 0$, 1, 2, 3, 4, meaning the number of Ga neighbors is 4, 3, 2, 1, 0), and the influence of different configurations on the transition level is less than 0.2 eV. Because the formation energy difference of five configurations is less than 1.22 eV, all these defect configurations may appear in the actual growth process of AlGaN alloy. In addition, the calculation results of the optical transition process show that the photoabsorption (PA) and photoluminescence (PL) energies are also linear with the Al contents. For the non-radiative recombination process of defect transition levels, since the 5 possible configurations produce a transition level fluctuation within 0.18 eV, each 0.1-eV energy fluctuation corresponds to an order of magnitude in the hole capture cross-section fluctuation. Strategic Al content modulation enables precise tuning of defect transition levels, offering a direct route to suppress non-radiative recombination in ultraviolet (UV) photodetectors.

Key words: AlGaN alloy, point defect, non-radiative recombination, capture cross-section, first-principles calculation

中图分类号: (Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.)

77.84.Bw

61.72.J- (Point defects and defect clusters) 78.60.-b (Other luminescence and radiative recombination) 63.20.dk (First-principles theory)

Qian-Ji Wang(王千觊), Hao-Rui He(贺浩锐), Fang-Jing Kang(康芳静), Ze Peng(彭泽), Lin Shi(石林), Shao-Qiang Guo(郭少强), Juan Lyu(吕娟), Hai-Shan Zhang(张海山), and Jian Gong(宫箭). First-principles calculations of stability, optical properties, and non-radiative hole capture rates of carbon defects in wurtzite AlGaN alloys[J]. 中国物理B, 2026, 35(8): 87701-087701.

参考文献

[1] Kneissl M, Kolbe T, Chua C, Kueller V, Lobo N, Stellmach J, Knauer A, Rodriguez H, Einfeldt S, Yang Z, Johnson N M andWeyers M 2010 Semicond. Sci. Technol. 26 014036
[2] Jones K A, Chow T P, Wraback M, Shatalov M, Sitar Z, Shahedipour F, Udwary K and Tompa G S 2015 J. Mater. Sci. 50 3267
[3] Fan F H, Syu Z Y, Wu C J, Yang Z J, Huang B S, Wang G J, Lin Y S, Chen H, Hauer Kao C and Lin C-F 2017 Sci. Rep. 7 4968
[4] Dinh D V, Hu N, Honda Y, Amano H and Pristovsek M 2018 J. Cryst. Growth 498 377
[5] Irmscher K, Hartmann C, Guguschev C, Pietsch M, Wollweber J and Bickermann M 2013 J. Appl. Phys. 114 123505
[6] Alden D, Harris J S, Bryan Z, Baker J N, Reddy P, Mita S, Callsen G, Hoffmann A, Irving D L, Collazo R and Sitar Z 2018 Phys. Rev. Appl. 9 054036
[7] Irmscher K, Gamov I, Nowak E, Gärtner G, Zimmermann F, Beyer F C, Richter E,Weyers M and Tränkle G 2018 Appl. Phys. Lett. 113 262101
[8] Gamov I, Hartmann C, Wollweber J, Dittmar A, Straubinger T, Bickermann M, Kogut I, Fritze H and Irmscher K 2019 J. Appl. Phys. 126 215102
[9] Tillner N, Frankerl C, Nippert F, Davies M J, Brandl C, Lösing R, Mandl M, Lugauer H J, Zeisel R, Hoffmann A, Waag A and Hoffmann M P 2020 Phys. Status Solidi B 257 2000278
[10] Zimmermann F, Beyer J, Beyer F C, Gärtner G, Gamov I, Irmscher K, Richter E, Weyers M and Heitmann J 2021 J. Appl. Phys. 130 055703
[11] Kojima K, Horikiri F, Narita Y, Yoshida T, Fujikura H and Chichibu S F 2019 Appl. Phys. Express 13 012004
[12] Chichibu S F, Kojima K, Hazu K, Ishikawa Y, Furusawa K, Mita S, Collazo R, Sitar Z and Uedono A 2019 Appl. Phys. Lett. 115 151903
[13] Wickramaratne D, Dreyer C E, Shen J X, Lyons J L, Alkauskas A and Van De Walle C G 2020 Phys. Status Solidi B 257 1900534
[14] Zang H, Sun X, Jiang K, Chen Y, Zhang S, Ben J, Jia Y, Wu T, Shi Z and Li D 2021 Adv. Sci. 8 2100100
[15] Chahshouri F, Taleb M, Black M, Mensing M and Talebi N 2024 J. Phys. Appl. Phys. 57 465104
[16] Lyons J L, Janotti A and Van deWalle C G 2014 Phys. Rev. B 89 035204
[17] Gordon L, Lyons J L, Janotti A and Van de Walle C G 2014 Phys. Rev. B 89 085204
[18] Wu S, Yang X, Zhang H, Shi L, Zhang Q, Shang Q, Qi Z, Xu Y, Zhang J, Tang N, Wang X, Ge W, Xu K and Shen B 2018 Phys. Rev. Lett. 121 145505
[19] Collazo R, Xie J, Gaddy B E, Bryan Z, Kirste R, Hoffmann M, Dalmau R, Moody B, Kumagai Y, Nagashima T, Kubota Y, Kinoshita T, Koukitu A, Irving D L and Sitar Z 2012 Appl. Phys. Lett. 100 191914
[20] Demchenko D O, Diallo I C and ReshchikovMA 2013 Phys. Rev. Lett. 110 087404
[21] Gaddy B E, Bryan Z, Bryan I, Xie J, Dalmau R, Moody B, Kumagai Y, Nagashima T, Kubota Y, Kinoshita T, Koukitu A, Kirste R, Sitar Z, Collazo R and Irving D L 2014 Appl. Phys. Lett. 104 202106
[22] Reshchikov M A, Demchenko D O, Usikov A, Helava H and Makarov Yu 2014 Phys. Rev. B 90 235203
[23] Zhang H S, Shi L, Yang X B, Zhao Y J, Xu K and Wang L W 2017 Adv. Opt. Mater. 5 1700404
[24] Rigutti L, Bonef B, Speck J, Tang F and Oliver R A 2018 Scr. Mater. 148 75
[25] Reshchikov M A and Morkoç H 2005 J. Appl. Phys. 97 061301
[26] Alkauskas A, Lyons J L, Steiauf D and Van de Walle C G 2012 Phys. Rev. Lett. 109 267401
[27] Henry C H and Lang D V 1997 Phys. Rev. B 15 989
[28] Alkauskas A, Yan Q and Van de Walle C G 2014 Phys. Rev. B 90 075202
[29] Wickramaratne D, Shen J X, Dreyer C E, Engel M, Marsman M, Kresse G, Marcinkevičius S, Alkauskas A and Van De Walle C G 2016 Appl. Phys. Lett. 109 162107
[30] Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
[31] Heyd J, Scuseria G E and Ernzerhof M 2006 J. Chem. Phys. 124 219906
[32] Jia W, Fu J, Cao Z, Wang L, Chi X, Gao W and Wang L 2013 J. Comput. Phys. 251 102
[33] Jia W, Cao Z, Wang L, Fu J, Chi X, Gao W and Wang L 2013 Comput. Phys. Commun. 184 9
[34] Wei S H and Zunger A 1995 J. Appl. Phys. 78 3846
[35] Darakchieva V, Monemar B and Usui A 2007 Appl. Phys. Lett. 91 031911
[36] Madelung O 1996 Semiconductors-basic data (Berlin, Heidelberg: Springer)
[37] Bogusławski P and Bernholc J 1999 Phys. Rev. B 59 1567
[38] Reddy P, Bryan Z, Bryan I, Kim J H, Washiyama S, Kirste R, Mita S, Tweedie J, Irving D L, Sitar Z and Collazo R 2020 Appl. Phys. Lett. 116 032102
[39] Bickermann M, Epelbaum B M and Winnacker A 2004 J. Cryst. Growth 269 432
[40] Shen Y, Zhang X, Fan A, Chen B, Tian Y, Luo X, Lyu J, Lai M J, Hu G and Cui Y 2022 Mater. Sci. Semicond. Process. 151 107002
[41] Singh R, Roy A and Rao C N R 2022 ACS Appl. Electron. Mater. 4 3147
[42] Hyun Kim J, Bagheri P, Kirste R, Reddy P, Collazo R and Sitar Z 2023 Phys. Status Solidi A 220 2200390
[43] Shockley W and Read W T 1952 Phys. Rev. 87 835
[44] Hall R N 1952 Phys. Rev. 87 387
[45] Vurgaftman I, Meyer J R and Ram-Mohan L R 2001 J. Appl. Phys. 89 5815
[46] Nelson J 2003 The Physics of Solar Cells (United Kingdom: Imperial College Press)
[47] Kim K, LambrechtWR L, Segall B and van SchilfgaardeM1997 Phys. Rev. B 56 7363
[48] Tian A, Liu J, Ikeda M, Zhang S, Li Z, Feng M, Zhou K, Li D, Zhang L, Wen P, Zhang F and Yang H 2015 Appl. Phys. Express 8 051001
[49] Turiansky M E, Alkauskas A and Van De Walle C G 2024 J. Phys. Condens. Matter 36 195902

First-principles calculations of stability, optical properties, and non-radiative hole capture rates of carbon defects in wurtzite AlGaN alloys

First-principles calculations of stability, optical properties, and non-radiative hole capture rates of carbon defects in wurtzite AlGaN alloys

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