First-Principles Investigation of Structural, Electronic, and Room Temperature Ferromagnetism in Si-Doped Monolayer BN | Zendy

Ahemedin Abedea Ajaybu | Zendy; Sintayehu Mekonnen Hailemariam | Zendy

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First-Principles Investigation of Structural, Electronic, and Room Temperature Ferromagnetism in Si-Doped Monolayer BN

Author(s) -

Ahemedin Abedea Ajaybu,

Sintayehu Mekonnen Hailemariam

Publication year - 2021

Publication title -

advances in condensed matter physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.314

H-Index - 26

eISSN - 1687-8124

pISSN - 1687-8108

DOI - 10.1155/2021/5422065

Subject(s) - monolayer , materials science , ferromagnetism , condensed matter physics , spintronics , density functional theory , magnetic moment , doping , boron nitride , dopant , density of states , magnetic semiconductor , nanotechnology , computational chemistry , optoelectronics , physics , chemistry

We performed spin-polarized density functional theory (DFT) to investigate the structural, electronic, and magnetic properties of silicon- (Si-) doped monolayer boron nitride (BN). The present study revealed that structural parameters like bond length, bond angle, and lattice parameters increase as Si-doped in the B site of monolayer BN. However, the bandgap of monolayer BN is reduced in the presence of the Si dopant. Moreover, the obtained magnetic moment and analysis of the total density of states (TDOS) show that Si-doped monolayer BN displays ferromagnetism. The calculated ferromagnetic transition temperature (Tc) value for Si concentration of 12.5% is 476 K which exceeds room temperature. The findings are avenues to enhance the application of monolayer BN for spintronics.

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