Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P)

Paul, Debolina; Deb, Jyotirmoy; Bhattacharya, Barnali; Sarkar, Utpal

doi:10.1007/s00894-018-3735-3

Cited by 25 publications

(20 citation statements)

References 60 publications

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“…their pure counterparts, while for C 24 , C 28 , and C 32 the optical gaps shift slightly toward lower wavelength. The presence of optical gaps in all considered dimers show that these fullerene dimers are optical semiconductors . The optical gaps are consistent with HOMO‐LUMO gaps that also confirm the semiconducting nature of the dimer structures.…”

Section: Resultssupporting

confidence: 78%

“…The optical properties of the pristine and doped dimers have been investigated by application of an average electric field. The frequency dependent dielectric function is a key parameter, which provides information about nature of electromagnetic interaction with system . Figure shows the real and imaginary parts of dielectric function for pure (Figure A,C) and doped (Figure 5B,D) small fullerene dimers, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…In addition to this, among all the considered pure fullerene dimers, the highest value of static dielectric function is 8.32 for C 28 dimer that reduces to 7.84 after their doping, while the lowest value is for C 32 dimer (1.47) that increases to 1.54 after its doping. In an optical spectrum, the first absorption peak gives the optical transition threshold, which is related to optical gap, that is, the energy gap between highest occupied and lowest unoccupied energy states of fullerenes . The spectrum of imaginary part of dielectric function (Figure C,D) represents the optical gaps of pure and doped C 20 and C 32 dimers, which lies in the visible region whereas for other dimers the optical gaps shift to lower energies (higher wavelengths) in the infrared region.…”

Section: Resultsmentioning

confidence: 99%

“… C 60 cage possesses a low static dielectric function having magnitude of 4.4 that is similar to that of diamond . The optical gap of C 24 fullerene can be tuned with doping from visible to UV region . The strong absorption occurs in UV region for C 28 fullerene and their low values of reflectivity are useful for hybrid solar cells .…”

Section: Introductionmentioning

confidence: 99%

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Substitutional doping of symmetrical small fullerene dimers

Kaur

Sharma

et al. 2019

Int J of Quantum Chemistry

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Magnetic carbon nano-structures have potential applications in the field of spintronics as they exhibit valuable magnetic properties. Symmetrically sized small fullerene dimers are substitutional doped with nitrogen (electron rich) and boron (electron deficient) atoms to visualize the effect on their magnetic properties. Interaction energies suggests that the resultant dimer structures are energetically favorable and hence can be formed experimentally. There is significant change in the total magnetic moment of dimers of the order of 0.5 μ B after the substitution of C atoms with N and B, which can also be seen in the change of density of states. The HOMO-LUMO gaps of spin up and spin down electronic states have finite energy difference which confirm their magnetic behaviour, whereas for non-magnetic doped dimers, the HOMO-LUMO gaps for spin up and down states are degenerate. The optical properties show that the dimers behave as optical semiconductors and are useful in optoelectronic devices. The induced magnetism in these dimers makes them fascinating nanocarbon magnetic materials. K E Y W O R D S magnetism, small fullerenes, substitutional doping 1 | INTRODUCTIONThe discovery of C 60 , among fullerene family, has triggered an interest in the field of carbon nanostructured materials due to their fascinating physical and electronic properties. [1][2][3] An intensive research has been initiated for large and small fullerene derivatives after the large-scale synthesis of C 60 . [1,3,4] Small fullerenes have possible usage in the field of nano-electronics, spin-electronics, molecular devices, superconducting devices, drug delivery, and energy storage owing to their unique physical and chemical properties. [2,[5][6][7][8] C 20 is the smallest fullerene cage that was synthesized using gasphase debromination [9] and was found to be less stable kinetically than higher fullerenes such as C 36 or C 60 due to its strong curvature. [10,11] The carbon cages such as C 32 , C 44 , and C 50 are important because of their large ionization potentials and band gaps. [12] The spectrum of 11.2 μm unidentified infrared band (UIR) indicates that C 24 fullerene cage can be used as a carrier that acts as a useful probe for astrophysical environment. [13] The surface of the fullerenes, depending on its inter-and intra-curvature, determines their stability and electronic properties. The ability of the surface to react with other objects strongly depends on its ability to form chemical bonds. In carbon networks, the substitution of N and B is strongly favorable as they bracket carbon in periodic table. The substitutional doping of N and B in fullerene cage structures leads to increase in their static polarizabilities. [14] The first N doped derivatives of C 60 and C 70 were synthesized using contact-arc vaporization of graphite in the

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Section: Resultssupporting

confidence: 78%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Substitutional doping of symmetrical small fullerene dimers

Kaur

Sharma

et al. 2019

Int J of Quantum Chemistry

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“…Ever since the discovery of fullerene (Kroto et al, 1985), it has been studied extensively due to its fascinating properties, leading to versatile applications in various fields of nano and optoelectronics (Bhusal et al, 2016;Paul et al, 2017Paul et al, , 2018aQu et al, 2019), besides being used as sensors (Jaroš et al, 2019;Parey et al, 2019) and hydrogen storage devices (Chandrakumar and Ghosh, 2008;Srinivasu and Ghosh, 2012). Fullerenes are also known to exist in different isomeric forms (Małolepsza et al, 2007;Zhao et al, 2018).…”

Section: Introductionmentioning

confidence: 99%

Confinement Effects of a Noble Gas Dimer Inside a Fullerene Cage: Can It Be Used as an Acceptor in a DSSC?

2020

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A detailed density functional theory investigation of He 2-encapsulated fullerene C 36 and C 40 has been presented here. When confinement takes place, He-He bond length shortens and a non-covalent type of interaction exists between two He atoms. Energy decomposition analysis shows that though an attractive interaction exists in free He 2 , when it is confined inside the fullerenes, repulsive interaction is observed due to the presence of dominant repulsive energy term. Fullerene C 40 , with greater size, makes the incorporation of He 2 much easier than C 36 as confirmed from the study of boundary crossing barrier. In addition, we have studied the possibility of using He 2-incorporated fullerene as acceptor material in dye-sensitized solar cell (DSSC). Based on the highest energy gap, He 2 @C 40 and bare C 40 fullerenes are chosen for this purpose. Dye constructed with He 2 @C 40 as an acceptor has the highest light-harvesting efficiency and correspondingly will possess the maximum short circuit current as compared to pure C 40 acceptor.

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Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell

Paul

Sarkar

2022

J of Physical Organic Chem

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Three push‐pull dyes with triphenylamine as donor, thiophene as spacer and fullerene‐based acceptors have been designed using density functional theory (DFT) for dye‐sensitized solar cells (DSSCs). Here, we have done a systematic case study by varying the acceptor of dye. PCBM type of acceptors are chosen. However, the main focus lies on the fact that fullerene C60, which is used as conventional fullerene in PCBM, is replaced by C30. Further, two more structures are derived, where C30 is changed by two of its doped counterparts, C10B10N10 and C10B10P10. Structural integrity of these dyes is checked and found to be stable. Their electronic properties also provide a good insight into their characteristics. Highest occupied molecular orbital (HOMO) energy level of the dyes is positioned under the redox potential of redox couple, , which means that the dyes can be regenerated. LUMO energy value of dyes with C30 and C10B10N10 lies above the conduction band of semiconductor, TiO2, and hence electrons from the excited state of the dyes can be injected into the conduction band edge of TiO2. For C10B10P10, lowest unoccupied molecular orbital (LUMO) lies slightly below the conduction band of TiO2 (for B3LYP functional). Therefore, few more configurations of C10B10P10 have been checked by replacing B and P atoms with C atoms. Notably, incorporation of solvent rules out this exception and all the dyes become eligible for electron regeneration also. Time‐dependent DFT (TDDFT) studies throw light on their photochemical properties, which is one of the interim criteria for any system getting selected as a dye in the DSSCs.

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Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P)

Cited by 25 publications

References 60 publications

Substitutional doping of symmetrical small fullerene dimers

Substitutional doping of symmetrical small fullerene dimers

Confinement Effects of a Noble Gas Dimer Inside a Fullerene Cage: Can It Be Used as an Acceptor in a DSSC?

Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell

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Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P)

Cited by 25 publications

References 60 publications

Substitutional doping of symmetrical small fullerene dimers

Substitutional doping of symmetrical small fullerene dimers

Confinement Effects of a Noble Gas Dimer Inside a Fullerene Cage: Can It Be Used as an Acceptor in a DSSC?

Designing of PC31BM‐based acceptors for dye‐sensitized solar cell

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Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell