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Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure using Ab initio Methods

Year 2025, Volume: 13 Issue: 2, 893 - 912, 30.04.2025

Hakan Üşenti , İzzet Paruğ Duru

https://doi.org/10.29130/dubited.1618327

Abstract

The negative effects of pollution caused by electromagnetic radiation on human health and sensitive systems have reached serious dimensions. The most effective way to deal with this pollution is to create isolated areas with shielding materials. Especially after the discovery of graphene, studies on 2D materials continue to reveal the extraordinary structural, electronic and optical properties of 2D materials. Thanks to the research on the use of monolayer materials in electromagnetic shielding, ultra-thin and high-performance shielding materials are being obtained. In this study, the electromagnetic radiation shielding efficiency (SE) of a 2D film-structured material with a tetragonal crystal structure in the MBene class of the MXene family and obtained using Fe2B unit cells in the P4/mmm space group has been investigated using ab-initio methods. The electrical, optic and magnetic behavior of the material in the ground state is determined using the density functional theory (DFT) approach. The Curie temperature was investigated using the Monte Carlo method. The shielding efficiency of Fe2B has been investigated in the range of 31.558-123980 nm of the electromagnetic wave spectrum at [001], [010], [100] polarization states. Despite Fe2B 2D monolayer film structure, it showed a shielding performance (SET) of >20 dB. This study shows that Fe2B in film structure is a promising and exciting material for ultra-thin shielding material applications with its superior shielding performance at nanometer dimensions.

Keywords

Ab-initio DFT Shielding Effect MBenes FexBy

References

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Tetragonal Kristal Yapıdaki Tek Katmanlı Demirborürün Elektromanyetik Kalkanlama Performansının Ab initio Yöntemler Kullanılarak İncelenmesi

Year 2025, Volume: 13 Issue: 2, 893 - 912, 30.04.2025

Hakan Üşenti , İzzet Paruğ Duru

https://doi.org/10.29130/dubited.1618327

Abstract

Elektromanyetik radyasyonun neden olduğu kirliliğin insan sağlığı ve hassas sistemler üzerindeki olumsuz etkileri ciddi boyutlara ulaşmıştır. Bu kirlilik ile başa çıkabilmenin en etkili yolu kalkanlama malzemeleri ile izole edilmiş alanlar yaratmaktır. Özellikle grafenin keşfinden sonra 2D malzemeler üzerine yapılan çalışmalar ile 2D malzemelerin olağan üstü yapısal, elektronik ve optik özellikleri hale keşfedilmeye devam etmektedir. Monolayer malzemelerin elektromanyetik kalkanlama alanında kullanılması amacıyla yapılan araştırmalar sayesinde ultra ince ve yüksek performanslı kalkanlama malzemeleri elde edilmeye çalışılmaktadır. Bu çalışmada MXene ailesine ait MBene sınıfında bulunan tetragonal kristal yapıya sahip ve P4/mmm uzay grubunda bulunan Fe2B birim hücreleri kullanılarak elde edilmiş olan film yapılı 2D malzemenin elektromanyetik radyasyonu kalkanlama etkililiği (SE); ab-initio yöntemler kullanılarak araştırılmıştır. Malzemenin taban durumundaki elektriksel ve manyetik davranışı yoğunluk fonksiyonel teorisi (DFT) yaklaşımı kullanılarak belirlenmiştir. Curie sıcaklığı Monte Carlo Metodu kullanılarak araştırılmıştır. Fe2B’nin kalkanlama etkililiği elektromanyetik dalga spektrumunun 31.558-123980 nm aralığında [001], [010], [100] polarizasyon durumlarında incelenmiştir. Fe2B 2D monolayer film yapısına rağmen >20 dB seviyesinde kalkanlama performansı (SET) göstermiştir. Bu çalışma göstermiştir ki; film yapıdaki Fe2B, nanometre boyutlarındaki üstün kalkanlama performansı ile ultra ince kalkanlama malzemesi uygulamaları için umut ve heyecan verici bir malzemedir.

Keywords

Ab-initio DFT Kalkanlama Etkisi MBenes FexBy

References

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  • [14] S. Ghosh, S. Ganguly, P. Das, T.K. Das, M. Bose, N.K. Singha, A.K. Das and N. Ch. Das, "Fabrication of reduced graphene oxide/silver nanoparticles decorated conductive cotton fabric for high performing electromagnetic interference shielding and antibacterial application," Fibers and Polymers, vol. 20, pp. 1161-1171, 2019.
  • [15] A. Kaşgöz, "Elektromanyetik dalga kalkanlama özelliğine sahip polimer kompozitlerin geliştirilmesi ve yapı-performans ilişkilerinin incelenmesi," Doktora tezi, Kimya Mühendisliği Bölümü, İstanbul Üniversitesi, İstanbul, Türkiye, 2017.
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  • [21] P. Banerjee, Y. Bhattacharjee, and S. Bose, "Lightweight epoxy-based composites for EMI shielding applications," Journal of Electronic Materials, vol. 49, pp. 1702-1720, 2020.
  • [22] S. Geetha, K. Satheesh Kumar, C. R. Rao, M. Vijayan, and D. Trivedi, "EMI shielding: Methods and materials—A review," Journal of Applied Polymer Science, vol. 112, no. 4, pp. 2073 2086, 2009.
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  • [25] B. Anasori, M. R. Lukatskaya, and Y. Gogotsi, "2D metal carbides and nitrides (MXenes) for energy storage," in MXenes: Jenny Stanford Publishing, 2023, pp. 677-722.
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  • [27] Z. Jiang, P. Wang, X. Jiang, and J. Zhao, "MBene (MnB): a new type of 2D metallic ferromagnet with high Curie temperature," Nanoscale Horizons, vol. 3, no. 3, pp. 335-341, 2018.
  • [28] T. Zhang, B. Zhang, Q. Peng, J. Zhou, and Z. Sun, "Mo 2 B 2 MBene-supported single-atom catalysts as bifunctional HER/OER and OER/ORR electrocatalysts," Journal of Materials Chemistry A, vol. 9, no. 1, pp. 433-441, 2021.
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  • [31] S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson and M.C. Payne, "First principles methods using CASTEP," Zeitschrift Für Kristallographie-Crystalline Materials, vol. 220, no. 5-6, pp. 567-570, 2005.
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  • [33] K. Momma and F. Izumi, "VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data," Journal of Applied Crystallography, vol. 44, no. 6, pp. 1272-1276, 2011.
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  • [36] L. Zhang, N. T. Alvarez, M. Zhang, M. Haase, R. Malik, D. Mast and V. Sahanov, "Preparation and characterization of graphene paper for electromagnetic interference shielding," Carbon, vol. 82, pp. 353-359, 2015.
  • [37] P. Kumar, F. Shahzad, S. Yu, S. M. Hong, Y.-H. Kim, and C. M. Koo, "Large-area reduced graphene oxide thin film with excellent thermal conductivity and electromagnetic interference shielding effectiveness," Carbon, vol. 94, pp. 494-500, 2015.
  • [38] L Paliotta, G. D. Bellis, A. Tamburrano, F. Marra, A. Rinaldi, S.K. Balijepalli, S. Kaciulis and M. S. Sarto, "Highly conductive multilayer-graphene paper as a flexible lightweight electromagnetic shield," Carbon, vol. 89, pp. 260-271, 2015.
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  • [40] B. Shen, W. Zhai, and W. Zheng, "Ultrathin flexible graphene film: an excellent thermal conducting material with efficient EMI shielding," Advanced Functional Materials, vol. 24, no. 28, pp. 4542-4548, 2014.
  • [41] A. Iqbal, F. Shahzad, K. Hantanasırısakul, M. Kım, J. Kwon, J. Hong, H. Kım, D. Kım, Y. Gogotsi and C. M. Koo, "Anomalous absorption of electromagnetic waves by 2D transition metal carbonitride Ti3CNT x (MXene)," Science, vol. 369, no. 6502, pp. 446-450, 2020.
  • [42] M. Han, C. E. Shuck, R. Rakhmanov, D. Parchment, B. Anasorı, C. M. Koo, G. Friedman and Y. Gogotsi, "Beyond Ti3C2T x: MXenes for electromagnetic interference shielding," ACS Nano, vol. 14, no. 4, pp. 5008-5016, 2020.
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There are 48 citations in total.

Details

Primary Language English
Subjects General Physics
Journal Section Research Article
Authors

Hakan Üşenti 0009-0002-9352-8578

İzzet Paruğ Duru

Submission Date January 12, 2025
Acceptance Date February 24, 2025
Publication Date April 30, 2025
Published in Issue Year 2025 Volume: 13 Issue: 2

Cite

APA Üşenti, H., & Duru, İ. P. (2025). Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure using Ab initio Methods. Duzce University Journal of Science and Technology, 13(2), 893-912. https://doi.org/10.29130/dubited.1618327
AMA Üşenti H, Duru İP. Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure using Ab initio Methods. DUBİTED. April 2025;13(2):893-912. doi:10.29130/dubited.1618327
Chicago Üşenti, Hakan, and İzzet Paruğ Duru. “Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure Using Ab Initio Methods”. Duzce University Journal of Science and Technology 13, no. 2 (April 2025): 893-912. https://doi.org/10.29130/dubited.1618327.
EndNote Üşenti H, Duru İP (April 1, 2025) Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure using Ab initio Methods. Duzce University Journal of Science and Technology 13 2 893–912.
IEEE H. Üşenti and İ. P. Duru, “Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure using Ab initio Methods”, DUBİTED, vol. 13, no. 2, pp. 893–912, 2025, doi: 10.29130/dubited.1618327.
ISNAD Üşenti, Hakan - Duru, İzzet Paruğ. “Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure Using Ab Initio Methods”. Duzce University Journal of Science and Technology 13/2 (April2025), 893-912. https://doi.org/10.29130/dubited.1618327.
JAMA Üşenti H, Duru İP. Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure using Ab initio Methods. DUBİTED. 2025;13:893–912.
MLA Üşenti, Hakan and İzzet Paruğ Duru. “Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure Using Ab Initio Methods”. Duzce University Journal of Science and Technology, vol. 13, no. 2, 2025, pp. 893-12, doi:10.29130/dubited.1618327.
Vancouver Üşenti H, Duru İP. Investigation of Electromagnetic Shielding Performance of Monolayer Ironboride in Tetragonal Crystal Structure using Ab initio Methods. DUBİTED. 2025;13(2):893-912.