Characterizing Raman modes and gas sensing features of functionalized tetragonal graphyne quantum dots: A first principles study

Mondal, Deep; Jana, Susmita; Bandyopadhyay, Amitava

doi:10.1016/j.jpcs.2022.110737

Cited by 4 publications

(4 citation statements)

References 57 publications

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“…Other than that, there are some high-frequency peaks around 3000 cm −1 which arise due to C-H stretching modes [72], and they are well distinguished from other peaks. In figure 3 the QD-5 disobeys the mutual exclusion principle as the normal modes are both Raman and IR active.…”

Section: Vbrational Spectroscopytmentioning

confidence: 96%

Nonlinear optical response and characteristic Raman spectra of phagraphene quantum dots

Ghosh

Nath²,

Sen

et al. 2023

Phys. Scr.

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In the field of optoelectronics, quantum dots (QDs) have gained interest due to easy modifications of electronics properties. Subsequently, the importance of nonlinear optical (NLO) properties is increasing day by day. In this work, we have systematically analyzed the NLO properties of phagraphene QDs with different shapes and sizes, employing density functional theory (DFT). Negative value of cohesive energy and absence of imaginary modes in the Raman spectra confirm the energetical stability of the QDs. Successful experimental realization of phagraphene nanoribbon have triggered the possibility of experimental feasibility of the QDs. Additionally, most of the QDs showcase high absorption in the UV region. Particularly, the variation of electronic bandgap and the number of delocalized $\pi$ electrons in the structure control the NLO responses of materials. Surprisingly, electronic bandgap as well as the number of $\pi$ electrons in the system can be easily tuned by varying the shapes and sizes of the phagraphene QDs. Both static and dynamical variations of polarizability $<\alpha>$, first-order $<\beta>$ and second-order hyperpolarizability $<\gamma>$ are calculated here. Maximum value of $<\alpha>$, $<\beta>$ and $<\gamma>$ are observed for different QDs. The variation of NLO responses with perturbing electric field leads to feasibility of applications in optoelectronics.

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Section: Vbrational Spectroscopytmentioning

confidence: 96%

Nonlinear optical response and characteristic Raman spectra of phagraphene quantum dots

Ghosh

Nath²,

Sen

et al. 2023

Phys. Scr.

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“…[119][120][121] These systems can be functionalized in various ways to achieve desired applications such as gas sensors. [122][123][124][125] For that purpose, the study of electronic energy levels and charge distribution of the states is essential. A real space decimation scheme will be a handy tool for predicting these intrinsic electronic properties.…”

Section: Application To Two-dimensional Dirac Systemsmentioning

confidence: 99%

Application of the real space decimation method in determining intricate electronic phases of matter: a review

Mukherjee

Bandyopadhyay

Jana

2023

Phys. Chem. Chem. Phys.

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“…This is also considered to be a very promising approach to tackle the bandgap hurdle of mighty graphene meanwhile preserving its excellent electronic properties. Since the arrival of graphene in 2004, an immense amount of attention has been given, from pushing its limitations as zero bandgap material to finding different stackings or morphological substitutes [5][6][7][8][9][10][11] which gave rise to a wider range of possibilities in fields like photocatalytic [12,13] activities, magnetic [14,15] applications or waste-heat management [16][17][18][19]. In recent years, many carbon-based 2D semiconductors have turned out to be quite of use due to their diverse optical, electronic, and thermal properties [20][21][22].…”

Section: Introductionmentioning

confidence: 99%

C₃N based heterobilayers: a potential platform to explore optoelectronic and thermoelectric properties

Mondal,

Ghosal,

Jana

et al. 2024

J. Phys.: Condens. Matter

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We theoretically investigate the full thermal transport and optoelectronic features of two estab-lished van der Waals (vdW) heterostructures based on the recently synthesized monolayer of C 3 Nusing the machinery of the Boltzmann transport and GW+BSE calculations. Among the structures,C 3 N/hBN tends to exhibit a small indirect gap semiconducting nature with an admixture of com-paratively higher ‘flat-and-dispersiveness’ and band degeneracy in the conduction band minima.A nearly comparable high thermoelectric power factor is observed for both the charge carriers at300 K and 900 K at specific concentrations. The other material, C 3 N/graphene however maintainsa low Seebeck coefficient with large electrical conductivity which correctly manifests its metalliccharacter. A combination of low atomic mass, higher anharmonicity and longer lifetime of acous-tic phonons in C 3 N/hBN results in an intermediate lattice thermal conductivity (196 Wm −1 K −1 )at room temperature as compared to its constituent monolayers. Under heavy n-type doping, C 3 N/hBN hetero-bilayer displays a figure of merit value of 0.13 (and 0.36) at room temperature(and at 900 K). As per the optical signatures are concerned, C 3 N/hBN reveals two distinct absorp-tion peaks with a high electron-hole quasiparticle interaction energy correction. Besides both thestructures display a much better absorption throughout the spectrum compared to graphene. Weexpect these findings will motivate future research in designing thermoelectric and optoelectronicmaterials made of light mass, earth-abundant and non-toxic elements.

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Characterizing Raman modes and gas sensing features of functionalized tetragonal graphyne quantum dots: A first principles study

Cited by 4 publications

References 57 publications

Nonlinear optical response and characteristic Raman spectra of phagraphene quantum dots

Nonlinear optical response and characteristic Raman spectra of phagraphene quantum dots

Application of the real space decimation method in determining intricate electronic phases of matter: a review

C₃N based heterobilayers: a potential platform to explore optoelectronic and thermoelectric properties

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Characterizing Raman modes and gas sensing features of functionalized tetragonal graphyne quantum dots: A first principles study

Cited by 4 publications

References 57 publications

Nonlinear optical response and characteristic Raman spectra of phagraphene quantum dots

Nonlinear optical response and characteristic Raman spectra of phagraphene quantum dots

Application of the real space decimation method in determining intricate electronic phases of matter: a review

C3N based heterobilayers: a potential platform to explore optoelectronic and thermoelectric properties

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Product

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C₃N based heterobilayers: a potential platform to explore optoelectronic and thermoelectric properties