Electronic and Magnetic Properties of Cobalt Doped SiCNT: A First-Principles Study

Yıl 2024, ERKEN GÖRÜNÜM, 1 - 1

Sevda Rzayeva , Vusala Jafarova

https://doi.org/10.2339/politeknik.1536597

Öz

The defect effect on the physical properties of metal-doped (Co) SWSiC nanotubes (6,0) were studied based on density functional theory. We obtained that the electronic properties of the SWSiC nano systems are significantly changed by metal introduction and these systems show magnetic properties. The configurations of Cobalt types of metal-doped silicon carbide (SiC) system were explored by the first-principles calculations. Ab-initio computation and density functional theory (DFT) are the most promising methods for proper calculation of the electronic structure theory.
Due to the mutability, of data at the atomic and molecular scale, correct prediction of the overall density of states applying the Ab-initio and DFT formalisms is complicated. The computed energy band gaps of 0.98 eV and 3.3 were obtained for the SiC bulk structure, nanotube, and doped systems within local density and local spin density estimates using the Hubbard U method. Our analysis indicates that, for the Co-SiC system, the overall magnetic moment of this system are equal to ~1.9 µB and the undoped SiC system is a nonmagnetic system. According to the results of first-principles accounts, co-doped SiC nanotubes induce magnetism. The calculations of the overall energies predicted the stability of ferromagnetic phase. Thus, the tunable electronic and magnetic properties of metal-doped SiC systems provide a flexible design method for more suitable SiC-based spintronics and field-electron emission devices.

Anahtar Kelimeler

SiC nanotube, Quantum-confined, ferromagnetism, Cobalt doped SiC, metallic

Kobalt Katkılı SiCNT'nin Elektronik ve Manyetik Özellikleri: İlk Prensip Çalışması

Öz

Kiralite (6,0) ile tek duvarlı SiC:Co nanotüplerin fiziksel özellikleri üzerindeki kusur etkisi yoğunluk fonksiyonel teorisine dayalı olarak incelenmiştir. Tek duvarlı SiC nano sistemlerinin elektronik özelliklerinin metal girişiyle önemli ölçüde değiştiğini ve bu sistemlerin manyetik özellikler gösterdiğini elde ettik. Atomik ve moleküler ölçekte verilerin değişebilirliği nedeniyle, ab-initio ve yoğunluk fonksiyonel teorisi formalizmlerini uygulayarak durum yoğunluğunun doğru tahmini karmaşıktır. Hubbard U yöntemi kullanılarak yerel yoğunluk ve yerel spin yoğunluğu yaklaşımları içinde SiC yığın yapısı ve nanotüp için 3,3 ve 0,98 eV'lik hesaplanan enerji bant aralıkları elde edilmiştir. Analizimiz, SiC:Co sisteminin manyetik momentinin ~1,9 µB'ye eşit olduğunu ve katkısız SiC'nin manyetik olmayan bir sistem olduğunu göstermektedir. Sonuçlara göre SiC:Co nanotüpler manyetizma indükler. Toplam enerjilerin hesaplanması antiferromanyetik fazın kararlılığını öngörmüştür. Böylece, metal katkılı SiC sistemlerinin ayarlanabilir elektronik ve manyetik özellikleri, daha uygun SiC tabanlı spintronik ve alan elektron emisyon cihazları için esnek bir tasarım yöntemi sunmaktadır.

Anahtar Kelimeler

SiC nanotüp, Kuantum-sınırlı, ferromanyetizma, kobalt katkılı SiC, metalik.

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