Electronic Structure of Si-Doped BN Nanotubes Using X-ray Photoelectron Spectroscopy and First-Principles Calculation

Abstract

Silicon (Si)-doped multiwalled boron nitride nanotubes (BNNTs) were synthesized via thermal chemical vapor deposition. Electron energy-loss spectroscopy revealed that 5% of Si atoms were homogeneously doped into the BNNTs. X-ray absorption and photoelectron spectroscopy measurements demonstrated that the Si-B and Si-N bonding structures are produced, where both structures reduce the π bonding states of the BN sheets. The valence band analysis indicates that the Si doping decreases the band gap by about 1.7 eV. The first principles calculation of the Si-doped double-walled BNNTs suggests two distinctive doping structures; contiguous Si-Si bonding structures along the tube axis and a local hollow nitrogen-rich pyridine-like structure with a lone electron pair. It also predicts that the 4% Si-doped defective structures reduce the band gap of the BNNTs by 1.6 eV, which is in qualitative agreement with our experimental results.

First principles study of electronic and structural properties of single walled zigzag boron nitride nanotubes doped with the elements of group IV

“…4 (a)). This value for HOMO-LUMO gap is in excellent agreement with experimental results [15,42,43]. A point to be mentioned here is that most DFT studies are based on Local Density Approximation (LDA) and Generalized Gradient Approximations (GGA) functionals that are well-known to underestimate HOMO-LUMO gaps, in particular for semiconductors.…”

Recent Development of the Synthesis and Engineering Applications of One‐Dimensional Boron Nitride Nanomaterials

“…Intense visible PL spectrum showed emission ranging between 500 and 800 nm presumably contributed to Si doping. Very recently, similar structure with Si dopant concentration of 5% was produced using B pieces, BN powder and a piece of Si wafer as reactants ( Figure 6) [116]. XPS confirmed the formation of Si-B and Si-N bonding.…”

“…Si-doped BNNTs[116]. (a) SEM image of Si-doped BNNTs with worm-like (inset in (a)) or bamboo-like (b) structures.…”

Metal‐Free Reduction of NO over a Fullerene‐like Boron Nitride Nanocluster: A Mechanistic Study by DFT Calculations

“…It is well‐known that the applications of BN‐based nanomaterials strongly depend on their electronic structure, e. g. charge density, spin density, and energy gap. The chemical doping with foreign atoms can improve intrinsic physical/chemical properties, the surface or local chemical features of these materials, and hence broaden their practical applications . For instance, the presence of carbon impurity in BN nanoclusters during their synthesis can significantly modify the electronic structure properties of these systems .…”