First principles study of Si-doped BC2N nanotubes

Abstract

Spin polarized density functional theory is used to investigate the incorporation of substitutional Si atoms in the zigzag (5,0) and in the armchair (3,3) BC(2)N nanotubes (NTs). Our results show that the Si impurities in BC(2)N NTs have lower formation energy when compared to Si in carbon and boron nitride NTs. In neutral charge state, Si in the boron site (Si(B)) presents a spin split with two electronic levels within the NT band gap and it gives rise to a net spin magnetic moment net of 1mu(B). Si in the nitrogen site (Si(N)) introduces electronic levels near the top of the valence band that lead the system to exhibit acceptor properties, which suggest the formation of defect-induced type-p BC(2)N NTs. The defective levels for Si in the two nonequivalent carbon atom sites (Si(CI) and Si(CII)) are resonant with the valence and conduction bands, respectively. The calculations of formation energy in charge state show that for all the available values of the electronic chemical potential, Si(CI) and Si(CII) have lower formation energy in neutral charge state, while Si(B) and Si(N) present lower formation energy in neutral or single negative charge state depending on the position of the electronic chemical potential.

The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules

“…In another study, Rupp et al. [70] studied the equilibrium geometry, energetic stability, and electronic properties of substitutional silicon impurities in the zigzag (5,0) and armchair (3,3)…”

The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study

“…Peyghan et al [20] showed Al-doped BC 2 N nanotubes can largely improve the reactivity to HCN. Rupp et al [21] found that silicon impurity has lower formation energy for the BC 2 N nanotubes as compared with Sidoped CNT and BNNT, and BC 2 N nanotubes have different electronic properties depending on different position of silicon doped. Theoretical studies of BC 2 N nanotubes indicated that, in general, the electronic properties of BC 2 N nanotubes strongly depend on the geometrical arrangements of CNT and BNNT segments [22][23][24], and there is a tendency toward the phase segregation of CNT and BNNT segments [23,24].…”

Novel structure and abnormal electronic properties of ultra-thin BC2N nanotubes from first-principles investigation

“…Moreover, BCNNT have been successfully synthesized using different techniques [8][9][10][11][12]. Recently, a large number of studies have been focused on BC 2 N nanotubes based on desired properties [13][14][15][16][17][18][19][20][21][22]. And previous theoretical studies have shown that the stability and electronic properties of BC 2 N nanotubes strongly depend on the arrangements of CNT and BNNT segments [16][17][18][19][20].…”