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

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

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

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

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