Abstract
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.
Highlights
Two-dimensional materials (2D) have become a focus of research for scientists in the field of material sciences since the first successful exfoliation of single-layer graphene, owing to the prospect of taking advantage of their exceptional electronic properties in novel devices [1]
Our calculated formation energy for nitrogen-rich growth conditions is relatively small (1.71 eV). us, relatively small values of formation energy reveal that relative stability of Si impurities in monolayer boron nitride (BN) and the doped Si atoms are closely bonded with neighboring B and N atoms of the mother compounds for nitrogen-rich BN growth condition than B-rich BN growth condition
We have investigated the structural, electronic, and magnetic properties of Si-doped monolayer using spinpolarized density functional theory (DFT). e substitution of the Si atom in the pure monolayer BN supercell affects its structural properties; the band length increases from 1.450 4 Ato 1.616 0 A, the band angle 120°-121°, and the lattice constant increases from 2.512 Ato 2.582 A
Summary
Two-dimensional materials (2D) have become a focus of research for scientists in the field of material sciences since the first successful exfoliation of single-layer graphene, owing to the prospect of taking advantage of their exceptional electronic properties in novel devices [1]. Within each layer of hexagonal BN, boron and nitrogen atoms are bound by strong covalent bonds, whereas the layers are held together by weak Van der Waals forces as in graphite It has been reported the bond length of h-BN 1.451 Ais closer with graphene with bond length 1.425 A [14]. The detailed investigation of how structural, electronic, and magnetic properties of pristine hexagonal monolayer BN can be altered in the presence of Si substitution doping is not yet studied. Our results will bring a step forward to modulate structural, electronic, and magnetic properties of a wide bandgap semiconductor (insulator) by doping another semiconductor which is relatively closer in atomic size to the mother compound
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