Tuning electronic and optical properties of a new class of covalent organic frameworks

Yang, Li‐Ming; Pushpa, Raghani

doi:10.1039/c3tc32252a

Cited by 34 publications

(31 citation statements)

References 65 publications

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“…Interestingly, the reflectivity and refractive index decrease due to presence of BN. This finding will lead to important applications of these BN doped systems of graphyne family in various optoelectronic devices such as solar cell and LED because they require materials with low reflectivity …”

Section: Resultsmentioning

confidence: 99%

Pristine and BN doped graphyne derivatives for UV light protection

Bhattacharya

Singh

Sarkar

2015

Int J of Quantum Chemistry

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This report aims to explore the possibility of using graphyne derivatives as UV-light protector. Boron (B) and nitrogen (N) atoms are systematically substituted into the structures, and we find that BN-substituted analogs exhibit distinct characteristics compared with their parent two-dimensional structure. Due to the presence of BN at different sites, the optical band gap is tuned from infrared to UV via visible region depending on substitution sites. These findings will lead the way to utilize these BN doped structures in various optoelectronic applications such as in hybrid solar cell, electroluminescence cell, light emitting cell, and as selective electromagnetic radiation absorber. The origin of this tunable optical response and band gap is explained in the light of partial density of states analysis and electron density distribution. The presence of strong absorption peak in UV region indicates that these materials may be used as an excellent candidate for UV light protection.

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Section: Resultsmentioning

confidence: 99%

Pristine and BN doped graphyne derivatives for UV light protection

Bhattacharya

Singh

Sarkar

2015

Int J of Quantum Chemistry

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“…This feature is desirable in optoelectronic devices such as solar cells and LEDs. 79 The reflectivity and refractivity spectra show a gradual decrease in the spectral curves with increasing diameter, except for pristine graphyne, where the reflectivity and refractivity are greater for (3,3) GNTs. The energy range (0.00-4.20 eV) is characterized by appreciable values of reflectivity and refractivity.…”

Section: View Article Onlinementioning

confidence: 98%

Electronic and optical properties of pristine and boron–nitrogen doped graphyne nanotubes

Bhattacharya

Singh

Mondal

et al. 2015

Phys. Chem. Chem. Phys.

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First principle calculations with generalized gradient approximation were carried out to analyse the electronic and optical properties of armchair and zigzag graphyne nanotubes (GNTs). The possible application of these NTs in optoelectronic devices was also investigated. The GNTs were doped with boron (B) and nitrogen (N) atoms and the resulting band gap tuning was studied with respect to the B/N substitution site and increasing diameter of the NTs. The basis of this variation was examined using the partial density of states and crystal orbital Hamilton population analysis. A decreasing trend in the optical response was seen with an increase in the diameter of the NTs. The reported systems showed anisotropic behaviour in the low-energy region. The origin of the optical responses was monitored from the infrared to the UV region depending on the doping site of the B/N. As a result of the large band gap, low reflectivity and low refractive index, B/N GNTs have been established as a suitable system for novel optoelectronic devices. The strong absorption peaks in the UV region mean that they are a good choice for use in UV light protection.

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“…The new proposed materials are labeled (X 4 Y)(O 2 B-C 6 H 4 -BO 2 ) 3 , having X 4 Y nodes with X = C or Si, and Y = C, Si, Ge, Sn, and Pb connected together via boronic acid linkers. 78 These new materials display band gaps ranging from 2.7 to 3.8 eV (note that frequency calculations were not done on these materials and they were all assumed to stay in the Fm-3m symmetry group).…”

Section: Introductionmentioning

confidence: 99%

Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared

Dornfeld

Hui

et al. 2015

The Journal of Chemical Physics

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We use density functional theory to predict and evaluate 10 novel covalent organic frameworks (COFs), labeled (X4Y)(BDC)3, (X = C/Si; Y = C, Si, Ge, Sn, and Pb), with topology based on metal organic framework isoreticular metal-organic framework (IRMOF-1), but with new elements substituted for the corner atoms. We show that these new materials are stable structures using frequency calculations. For two structures, (C4C and Si4C) molecular dynamics simulations were performed to demonstrate stability of the systems up to 600 K for 10 ps. This demonstrates the remarkable stability of these systems, some of which may be experimentally accessible. For the C4C material, we also explored the stability of isolated corners and linkers and vacuum and started to build the structure from these pieces. We discuss the equilibrium lattice parameters, formation enthalpies, electronic structures, chemical bonding, and mechanical and optical properties. The predicted bulk moduli of these COFs range from 18.9 to 23.9 GPa, larger than that of IRMOF-1 (ca. 15.4 GPa), and larger than many existing 3D COF materials. The band gaps range from 1.5 to 2.1 eV, corresponding to 600-830 nm wavelength (orange through near infrared). The negative values of the formation enthalpy suggest that they are stable and should be experimentally accessible under suitable conditions. Seven materials distort the crystal structure to a lower space group symmetry Fm-3, while three materials maintain the original Fm-3m space group symmetry. All of the new materials are highly luminescent. We hope that this work will inspire efforts for experimental synthesis of these new materials.

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Tuning electronic and optical properties of a new class of covalent organic frameworks

Cited by 34 publications

References 65 publications

Pristine and BN doped graphyne derivatives for UV light protection

Pristine and BN doped graphyne derivatives for UV light protection

Electronic and optical properties of pristine and boron–nitrogen doped graphyne nanotubes

Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared

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