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基于第一性原理计算方法研究不同浓度Fe掺杂对二维CuI半导体光电性质的影响. 研究结果表明, 本征二维CuI和Fe掺杂的二维CuI均为直接带隙半导体; 不同浓度Fe掺杂的二维CuI的总态密度和分波态密度图可知, 费米能级处能带数目增多是由于Fe元素掺杂后Fe-d和Fe-p轨道贡献所影响, 可以提高二维CuI的导电性. 随着Fe掺杂浓度的增大, ε1峰值逐渐减小, 且在能量相对较高的3 eV和6 eV附近的峰值向高能端移动, 浓度越大移动越明显; 这些均表明Fe掺杂可以增强二维CuI的耐高温性质; 当少量Fe掺杂时ε2峰值增大, 表明材料吸收电磁波的能力增强, 可以激发更多导电电子, 且随着Fe掺杂浓度的增加, 吸收能力下降, 因此二维CuI的导电性受到抑制. 本征二维CuI和Fe掺杂后二维CuI的吸收系数表明该半导体在紫外区域均具有强的光子吸收能力. 掺杂Fe原子的二维CuI反射系数随掺杂元素金属性增加逐渐增大. 本文研究为二维半导体材料及二维CuI在光电子器件中的应用提供理论参考. 本文数据集可在
https://doi.org/10.57760/sciencedb.j00213.00060 中访问获取.The effects of different concentrations of Fe doping on the photoelectric properties of two-dimensional (2D) CuI semiconductor are studied based on the first-principles calculation method. The results show that both intrinsic 2D CuI and Fe-doped 2D CuI are direct band gap semiconductors. The total state density and partial wave state density of 2D CuI doped with different concentrations of Fe show that the increase in the number of energy bands at Fermi level is due to the influence of Fe-d and Fe-p orbital contributions after Fe doping, which can improve the conductivity of 2D CuI. With the increase of Fe doping concentration, the peak value of ε1 decreases gradually, and the peak value moves toward the high-energy end near the relatively high energy 3 eV and 6 eV, and the greater the concentration, the more obvious the shift is. These results indicate that Fe doping can enhance the high temperature resistance of 2D CuI. When a small amount of Fe is doped, the ε2 peak value increases, indicating that the ability of material to absorb electromagnetic waves is enhanced, which can stimulate more conductive electrons, and with the increase of Fe doping concentration, the absorption capability decreases, so the conductivity of 2D CuI is inhibited. The absorption coefficient of intrinsic 2D CuI and Fe-doped 2D CuI indicate that the semiconductor has strong ability to absorb photons in the ultraviolet region. The 2D CuI reflection coefficient of doped Fe atoms increases gradually with the increase of metallic properties of doped elements. This study provides theoretical reference for applying the 2D semiconductor materials and 2D CuI to optoelectronic devices. All the data presented in this paper are openly available athttps://doi.org/10.57760/sciencedb.j00213.00060 .[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
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图 2 二维CuI及不同浓度Fe掺杂后的计算结构图 (a) 本征二维CuI; (b) 6.25% Fe:CuI; (c) 12.5% Fe:CuI; (d) 25%Fe:CuI
Fig. 2. Calculation structure of two-dimensional CuI and Fe doping with different concentrations: (a) Intrinsic two-dimensional CuI; (b) 6.25% Fe:CuI; (c) 12.5% Fe:CuI; (d) 25%Fe:CuI.
图 3 二维CuI及不同浓度Fe掺杂后的能带结构图 (a)本征二维CuI; (b) 25%Fe:CuI; (c) 12.5%Fe:CuI; (d) 6.25%Fe:CuI
Fig. 3. Band structure of 2D CuI and Fe doping with different concentrations: (a) Intrinsic two-dimensional CuI; (b) 25%Fe:CuI; (c) 12.5%Fe:CuI; (d) 6.25%Fe:CuI.
图 4 本征二维CuI及不同浓度Fe掺杂的二维CuI结构的总态密度和分波态密度图 (a)本征二维CuI; (b) 6.25% Fe:CuI; (c) 12.5% Fe:CuI; (d) 25%Fe:CuI
Fig. 4. Total state density and fractional state density of intrinsic two-dimensional CuI and two-dimensional CuI structures doped with different concentrations of Fe: (a) Intrinsic two-dimensional CuI; (b) 6.25% Fe:CuI; (c) 12.5% Fe:CuI; (d) 25%Fe:CuI.
图 5 本征二维CuI与不同浓度Fe掺杂后二维CuI的介电函数 (a) 介电函数实部; (b) 介电函数虚部
Fig. 5. Dielectric function of intrinsic two-dimensional CuI doped with different concentrations of Fe: (a) Real part of the dielectric function; (b) imaginary part of the dielectric function.
图 6 本征二维CuI与不同浓度下Fe掺杂后二维CuI的吸收和反射系数 (a) 吸收系数; (b) 反射系数
Fig. 6. Absorption and reflection coefficients of intrinsic two-dimensional CuI doped with Fe at different concentrations: (a) Absorption coefficient; (b) reflection coefficient.
表 1 本征二维CuI及不同浓度Fe掺杂的二维CuI的键长与键布居
Table 1. Bond length and bond population of intrinsic two-dimensional CuI and Fe-doped two-dimensional CuI with different concentrations.
不同结构 键型 键长/Å 键布居 2D-CuI Cu—I 2.541 1.25 25% Fe-2D-CuI Cu—I 2.562 0.38 Fe—I 2.496 0.50 12.5% Fe-2D-CuI Cu—I 2.548 0.39 Fe—I 2.498 0.44 6.25% Fe-2D-CuI Cu—I 2.556 0.39 Fe—I 2.535 0.44 
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[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
Google Scholar
[2] Liu A, Zhu H, Kim M G, Kim J, Noh Y Y 2021 Adv. Sci. 8 2100546
Google Scholar
[3] 杨佳霖, 王亮君, 阮丝园, 蒋秀林, 杨长 2024 无机材料学报 39 1063
Google Scholar
Yang J L, Wang L J, Ruan S Y, Jiang X L, Yang C 2024 J. Inorg. Mater. 39 1063
Google Scholar
[4] 苏和堂, 赵玉霞, 丁健, 董可秀, 于文娟, 何烨 2017 中国科学技术大学学报 47 621
Google Scholar
Su H T, Zhao Y X, Ding J, Dong K X, Yu W J, He Y 2017 J. Univ. Sci. Technol. Chin. 47 621
Google Scholar
[5] 吴海娟 2021 硕士学位论文 (浙江: 宁波大学)
Wu H J 2021 M. S. Thesis (Zhejiang: Ningbo University
[6] 张蕾, 刘小林, 郝书童, 顾牡, 李乾利, 黄世明, 张娟楠 2019 人工晶体学报 48 1405
Zhang L, Liu X L, Hao S T, Gu M, Li Q L, Huang S M, Zhang J N 2019 J. Synth. Cryst. 48 1405
[7] Kumar S, Battabyal M, Sethupathi K, Satapathy D K 2022 Phys. Chem. Chem. Phys. 39 24228
[8] Li Y W, Sun J F, Singh D J 2018 Phys. Rev. Mater. 2 035003
Google Scholar
[9] Ali S M, Almohammedi A, AlGarawi M S, AlGhamdi S S, Kassim H, Almutairi F N, Mahmood A, Saeed K 2023 J. Mater. Sci. -Mater. Electron. 34 125
Google Scholar
[10] Yamada N, Ino R, Ninomiya Y 2016 Chem. Mater. 28 4971
Google Scholar
[11] Tilemachou A, Zervos M, Othonos A, Pavloudis T, Kioseoglou J 2022 Electron. Mater. 3 15
Google Scholar
[12] Ayhan M E, Shinde M, Todankar B, Desai P, Ranade A K, Tanemura M, Kalita G 2020 Mater. Lett. 262 127074
Google Scholar
[13] Annadi A, Zhang N, Lim D B K , Gong H 2019 ACS Appl. Electron. Mater. 1 1029
[14] Wang M X, Wei H M, Wu Y Q, Yang C , Han P G, Juan F Y, Chen Y, Xu F, Cao B Q 2019 Physica B 573 45
[15] Chinnakutti K K, Panneerselvam V, Govindarajan D, Soman A K, Parasuraman K, Salammal S T 2019 Prog. Nat. Sci. Mater. Int. 29 533
Google Scholar
[16] Li M, Zhang Z , Zhao Q, Huang M, Ouyang X 2023 RSC Adv. 13 9615
[17] Yao K K, Chen P, Zhang Z W, Li J, Ai R Q, Ma H F, Zhao B, Sun G Z, Wu R X, Tang X W, Hu J W, Duan X D 2018 npj 2D Mater. Appl. 2 16
Google Scholar
[18] Xu J Y, Chen A L, Yu L F, Wei D H, Tian Q K, Wang H M, Qin Z Z, Qin G Z 2022 Nanoscale 14 17401
Google Scholar
[19] Lee G, Lee Y J, Palotás K, Lee T, Soon A 2020 J. Phys. Chem. C 124 16362
Google Scholar
[20] 黄蕾, 刘文亮, 邓超生 2018 物理学报 67 136101
Google Scholar
Huang L, Liu W L, Deng C S 2018 Acta Phys. Sin. 67 136101
Google Scholar
[21] 李佳宏, 郝增瑞, 薛瑞鑫, 阚红梅, 关玉琴 2025 原子与分子物理学报 42 046002
Li J H, Hao Z R, Xue R X, Kan H M, Guan Y Q 2025 J. At. Mol. Phys. 42 046002
[22] 叶建峰, 秦铭哲, 肖清泉, 王傲霜, 何安娜, 谢泉 2021 物理学报 70 227301
Google Scholar
Ye J F, Qing M Z, Xiao Q Q, Wang A S, He A N, Xie Q 2021 Acta Phys. Sin. 70 227301
Google Scholar
[23] Hao S, Liu X, Gu M, Li Q 2021 The Tenth International Symposium on Ultrafast Phenomena and Terahertz Waves Chengdu, China, September, 2021 p64
[24] Hao S, Liu X, Gu M, Zhu J 2021 Results Phys. 26 104461
Google Scholar
[25] Krishnaiah M, Kuma A, Mishra D, Kumar N, Song J, Jin S H 2023 Mater. Lett. 340 134112
Google Scholar
[26] Taunk M, Kumar S, Aherwar A, Seo Y 2024 J. Phys. Chem. Solids 184 111703
Google Scholar
[27] 宋娟, 贺腾 2019 原子与分子物理学报 39 032003
Song J, He T 2019 J. At. Mol. Phys. 39 032003
[28] 王一, 宋娟, 黄泽琛, 江玉琪, 罗珺茜, 郭祥 2021 电子元件与材料 40 1202
Wang Y, Song J, Huang Z C, Jiang Y Q, Luo J Q, Guo X 2021 Electron. Compon. Mater. 40 1202
[29] 王一, 姚登浪, 宋娟, 王继红, 罗子江, 丁召, 郭祥 2022 功能材料 53 1112
Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
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Google Scholar
[34] Sevinçli H, Topsakal M, Durgun E, Ciraci S 2008 Phys. Rev. B 77 3107
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