Electronic structure of BN nanotubes with intrinsic defects NB and BN and isoelectronic substitutional impurities PN, AsN, SbN, InB, GaB, and AlB

D’yachkov, P. N.; Makaev, D. V.

doi:10.1016/j.jpcs.2008.10.002

Cited by 24 publications

(7 citation statements)

References 12 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this study, we have continued theoretical simulations performed recently on perfect and defective BN NTs and nanoarches. − Using two different methods, we have carried out large-scale density functional theory (DFT) calculations on the single-walled BN nanotubes of uniform diameter with armchair chirality (5,5) containing a number of substitutes for B and N atoms. For this purpose, we have performed hybrid (DFT + HF) calculations using the CO-LCAO formalism (crystalline orbitals as linear combinations of atomic orbitals) as implemented in CRYSTAL code, as well as DFT calculations using the linearized augmented cylindrical wave (LACW) method accompanied with the local density functional and muffin-tin approximation for the electron potential. , …”

Section: Introductionmentioning

confidence: 99%

Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb

et al. 2013

View full text Add to dashboard Cite

The electronic structure of a (5,5) boron nitride nanotube (BN NT) doped with periodically distributed Al, P, Ga, As, In, or Sb atoms is calculated using two methods: linear combination of atomic orbitals (LCAO) realized via atomic centered Gaussian-type functions as a basis set (BS) and linearized augmented cylindrical wave (LACW) method accompanied with the local density functional and muffin-tin approximations for the electronic potential. Both methods predict with a qualitative agreement the formation of relatively stable point defects associated with the atom substitutions in the BN NT wall. Substantial atomic relaxation of defective NTs leads to the increase of covalency in the defect–B(N) bond along with extra charge redistribution between the defect and the nanotube. The calculated density of states shows narrowing of the band gap, due to formation of midgap states induced by defects.

show abstract

Section: Introductionmentioning

confidence: 99%

Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb

et al. 2013

View full text Add to dashboard Cite

show abstract

“…In conclusion, for the sake of completeness, we note that the LACW method was also used previously to calculate the electronic properties of the non‐carbon inorganic compounds: the single‐atom width transition metal chains, the pristine SiC, BN, BC 2 N, and GaAs nanotubes, the segmented nanotubes composed of the alternating layers of BN and SiC nanotubes, the BN nanotubes intercalated with transition metals, the BN tubes with the intrinsic N B and B N defects and with isoelectronic substitutional impurities P N , As N , Sb N , In B , Ga B , and Al B. The calculations of non‐carbon systems do not require any new methodical receptions, so we will not focus on these studies in more detail. We hope that we managed to convince the reader that the use of cylindrical waves for the nanotubes offers the obvious advantages in the studies of their properties.…”

Section: Discussionmentioning

confidence: 99%

Linear augmented cylindrical wave method for nanotubes electronic structure

D’yachkov

2015

Int J of Quantum Chemistry

View full text Add to dashboard Cite

In this review paper, the main ideas and results of application of the linearized augmented cylindrical wave (LACW) method for the electron properties of the single-walled, double-walled, embedded, and intercalated nanotubes are summarized. We start with the simplest case of the achiral single-walled (n, 0) and (n, n) tubules having small translational unit cells. Then, the electron properties of chiral (n, m) nanotubes having very large translational cells are discussed with account of tubules possessing rotational and screw symmetries. Based on the LACW and Green's function techniques, the ab initio numerical approach to calculating the electron local densities of states of the substitutional impurities in the nanotubes is presented. The relativistic version of LACW theory is described and applied to calculating the effects of spin-orbit coupling on pbands of the cumulenic (C) n and polyynic (C 2 ) n carbynes and armchair tubules. The approach of the cylindrical waves applied for the description of nanotubes permits to reproduce their geometry in an explicit form that offers the great advantages.

show abstract

“…Although point defects in BN NTs are much better described from the theoretical point of view (see Refs. 1, 3 and references therein), the extrinsic isoelectronic substitutional impurities in BN NT walls 12 were not sufficiently studied from first principles. Theoretical simulations performed so far dealt, e.g ., with doped and codoped TiO 2 13, 14 and STO 15, 16 bulk, as well as titania anatase‐ and rutile‐type low‐index surfaces (101) and (110), respectively 17, 18, or nanoparticles 19.…”

Section: Introductionmentioning

confidence: 99%

“…In this paper, we continue to present a series of results obtained using ab initio simulations on both perfect and defective BN NTs 20–23, as well as on perfect TiO 2 and STO NTs 24–27. Using hybrid exchange–correlation functionals applied within the density functional theory (DFT) we have calculated the following extrinsic isoelectronic substitutional impurities in BN NT: Al B , P N , Ga B , As N , In B , and Sb N as they may produce a strong effect in the luminescence spectra of nanostructured BN 12. Moreover, C O , N O , S O , and Fe Ti extrinsic substitutional impurities in the TiO 2 and SrTiO 3 NTs have been calculated too since they essentially enhance photocatalytic activity of both NT types 28.…”

Section: Introductionmentioning

confidence: 99%

First‐principles calculations of point defects in inorganic nanotubes

Zhukovskii

Piskunov

Begens

et al. 2013

Physica Status Solidi (b)

View full text Add to dashboard Cite

The first-principles calculations have been performed to investigate the ground-state properties of monoperiodic boron nitride (BN), TiO 2 , and SrTiO 3 single-walled nanotubes (SW NTs) containing extrinsic point defects. The hybrid exchangecorrelation functionals PBE, B3LYP, and B3PW within the framework of density functional theory (DFT) have been applied for large-scale ab initio calculations on NTs with the following substitutional impurities: Al B , P N , Ga B , As N , In B , and Sb N in the BN NT, as well as C O , N O , S O , and Fe Ti in the TiO 2 and SrTiO 3 NTs, respectively. The variations in formation energies obtained for equilibrium defective nanostructures allow us to predict the most stable compositions, irrespective of the changes in growth conditions. The changes in the electronic structure are analyzed to show the extent of localization of the midgap states induced by defects. Finally, the electronic charge redistribution was calculated in order to explore the intermolecular properties, which show how the reactivity of the NTs under study was affected by doping and orbital hybridization.

show abstract

Electronic structure of BN nanotubes with intrinsic defects NB and BN and isoelectronic substitutional impurities PN, AsN, SbN, InB, GaB, and AlB

Cited by 24 publications

References 12 publications

Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb

Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb

Linear augmented cylindrical wave method for nanotubes electronic structure

First‐principles calculations of point defects in inorganic nanotubes

Contact Info

Product

Resources

About