| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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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.
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Received: 14 August 2025
Revised: 07 October 2025
Accepted manuscript online: 21 October 2025
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PACS:
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77.84.Bw
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(Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.)
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61.72.J-
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(Point defects and defect clusters)
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78.60.-b
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(Other luminescence and radiative recombination)
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63.20.dk
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(First-principles theory)
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| Fund: 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). |
Corresponding Authors:
Hai-Shan Zhang, Jian Gong
E-mail: hszhang@imu.edu.cn;ndgong@imu.edu.cn
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Cite this article:
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 2026 Chin. Phys. B 35 087701
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