Effect of Fe doping on electronic structure and optical properties of two-dimensional CuI

ZHANG Zhuli; ZHANG Fan; WANG Kailei; LI Chao; WANG Jintao

doi:10.7498/aps.74.20241325

Abstract

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 at https://doi.org/10.57760/sciencedb.j00213.00060.

Keywords:

Authors and contacts

Changzhi University, Changzhi 046011, China

Corresponding author: ZHANG Zhuli, zlzhang2023@163.com

Funds: Project supported by the Major Science and Technology Special Program “Unveiling the List and Leading the Way” Project of Shanxi Province, China (Grant No. 202201030201008).

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References

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Cited By

图 1 体CuI晶体结构示意图

Figure 1. Schematic crystal structure of CuI.

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 6. Absorption and reflection coefficients of intrinsic two-dimensional CuI doped with Fe at different concentrations: (a) Absorption coefficient; (b) reflection coefficient.

DownLoad: Full-Size Img PowerPoint

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

DownLoad: CSV

[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 Wang Y, Yao D L, Song J, Wang J H, Luo Z J, Ding Z, Guo X 2022 Funct. Mater. 53 1112 Google Scholar
[30]	Li B, Xing T, Zhong M Z, Huang L, Lei N, Zhang J, Li J B, Wei Z M 2017 Nat. Commun. 8 1958 Google Scholar
[31]	Mishra N, Pandey B P, Kumar S 2022 IEEE Trans. Electron Devices 69 1553 Google Scholar
[32]	王少霞, 赵旭才, 潘多桥, 庞国旺, 刘晨曦, 史蕾倩, 刘桂安, 雷博程, 黄以能, 张丽丽 2020 物理学报 19 197101 Google Scholar Wang S X, Zhao X C, Pan D Q, Pang G W, Liu C X, Shi L Q, Liu G A, Lei B C, Huang Y N, Zhang L L 2020 Acta Phys. Sin. 19 197101 Google Scholar
[33]	Zhou Y G , Xiao-Dong J, Wang Z G , Xiao H Y, Gao F, Zu X T 2010 Phys. Chem. Chem. Phys. 12 7588 Google Scholar
[34]	Sevinçli H, Topsakal M, Durgun E, Ciraci S 2008 Phys. Rev. B 77 3107

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