Electronic structures and properties of small $$(\hbox {BCN})_{x}$$ (x =1–5) clusters and $$(\hbox {BCN})_{12}$$ nanotube

Kumar, Abhishek; Kumar, Ravinder; Misra, Neeraj; Srivastava, Harshita; Tripathi, J.; Srivastava, Ambrish Kumar

doi:10.1007/s12043-021-02247-1

Cited by 4 publications

(7 citation statements)

References 89 publications

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“…this study are within the range of C-B and C-N bond lengths reported in the literature [25,58]. We also observed that the average C-Ti bond length of the titanium dioxide doped systems named T1 and T2 are 2.292 and 2.251 Å, respectively.…”

Section: Average Bond Length Of Carbon Nanocone and Its Derivativessupporting

confidence: 88%

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

et al. 2023

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The density functional theory (DFT) levels B3LYP, B3PW91 and CAM-B3LYP/6-31+G(d) were used to systematically evaluate the reactivity, electronic, linear and non-linear optical (NLO) properties of the titanium dioxide, boron and nitrogen-doping C45H15-like carbon nanocone. Due to this doping, the |HOMO-LUMO| energy gap of the initial carbon nanocone (CO) has narrowed considerably and some values of the |HOMO-LUMO| gap energy of the derivatives formed are lower than 1 eV. This result shows that some of the derivatives may be used as suitable semiconductor materials and others as highly demanded-superconducting materials in the electronics industry. In addition, all these studied derivatives showed a red-shifted absorption maximum, however only the obtained derivative by substituting both five carbon atoms with five nitrogen atoms and ten carbon atoms with ten boron atoms (N5B10) exhibits the highest absorption capacity in the visible range, implying that the latter could be a promising candidate in photovoltaic devices. Finally, the first-order hyperpolarizability values of all the formed derivatives are largely superior to that of the pure carbon nanocone (CO) and also to that of the reference compound para-nitroaniline (p-NA), which leads us to say that these formed derivatives may be suitable candidates for NLO applications. Also, according to our investigations, the boron and nitrogen atom arrangements established within our studied carbon nanocone predict exothermic reactions in contrast to the data collected in the literature that predict endothermic reactions. Furthermore, with respect to dopant enhancements to our studied carbon nanocone, it should be noted that the simultaneous manipulation of the boron and nitrogen heteroatoms with a higher probability of boron presence than nitrogen offers new opportunities to improve the overall C5n2H5n carbon nanocone properties with n ≥ 3.

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Section: Average Bond Length Of Carbon Nanocone and Its Derivativessupporting

confidence: 88%

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

et al. 2023

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“…The work ought to be valuable in the development of hybrid BCN-based nanostructures. 138 Bafekry et al reported DFT based calculations to investigate the optical, structural, and electronic properties of the 2D BCN monolayer. The molecular dynamics simulation, phonon dispersion, and cohesive energy calculations confirm the stability of the BCN monolayer.…”

Section: Properties Of Boron Carbon Nitridementioning

confidence: 99%

Recent insights into BCN nanomaterials – synthesis, properties and applications

et al. 2023

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“…Electronic properties associated with BCN have significant influence on the device fabrication related to BCN-based compounds. Using the DFT approach, Abhishek Kumar and team 61 evaluated the electronic properties of BCN. The authors of this work used hybrid functional and triple zeta split valence basis set, B3LYP/6-311G(d), illustrated in Gaussian 09 A.02 suite.…”

Section: Properties Of Boron Carbon Nitridementioning

confidence: 99%

“…This factor is governed by the higher orbital overlap which makes energy level closer to large (BCN) x cluster. 61 Fan et al 62 studied the electronic properties of P 3 m 1-BCN using DFT with GGA approximation, parameterized via PBE and LDA, as illustrated in the CASTEP code. The authors of this work observed an indirect bandgap in this particular system with a bandgap of ∼4.10 eV within GGA, where the valence band maximum and conduction band minima are Γ and M , respectively.…”

Section: Properties Of Boron Carbon Nitridementioning

confidence: 99%

Boron carbon nitride (BCN): an emerging two-dimensional nanomaterial for supercapacitors

Thomas,

Cherusseri

2023

J. Mater. Chem. A

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Electronic structures and properties of small $$(\hbox {BCN})_{x}$$ (x =1–5) clusters and $$(\hbox {BCN})_{12}$$ nanotube

Cited by 4 publications

References 89 publications

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Recent insights into BCN nanomaterials – synthesis, properties and applications

Boron carbon nitride (BCN): an emerging two-dimensional nanomaterial for supercapacitors

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Electronic structures and properties of small $$(\hbox {BCN})_{x}$$ (x =1–5) clusters and $$(\hbox {BCN})_{12}$$ nanotube

Cited by 4 publications

References 89 publications

Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Recent insights into BCN nanomaterials – synthesis, properties and applications

Boron carbon nitride (BCN): an emerging two-dimensional nanomaterial for supercapacitors

Contact Info

Product

Resources

About

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study