arXiv subjects

Subhendu Mishra

Publications and source records attributed to Subhendu Mishra.

5 recordsLinked to original sources

arXiv2026

Controlling HER activity and stability of $\gamma$- and 6,6,12-Graphyne through engineered B-N doping: DFT and Reactive MD simulations

Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate pristine, B-doped, N-doped, and B-N co-doped $\gamma$-graphyne and 6,6,12-graphyne (meta/ortho/para). $\gamma$-graphyne is a semiconductor, while 6,6,12-graphyne exhibits an anisotropic Dirac-like semi-metallic dispersion. B/N substitution reconstructs near-$E_F$ states via dopant $\pi$ hybridization, and B-N pairing stabilizes defects through donor-acceptor compensation, with the ortho substitutions being the most favorable. Hydrogen adsorption remains weak on pristine lattices but becomes locally optimized upon doping, with near thermo-neutral $\Delta G_{\mathrm{ads}}$ 'hot spots' predominantly on $sp$-proximate carbon sites adjacent to the dopants. Reactive MD at 300 K further reveals an activity stability trade-off: B-N ortho in $\gamma$-graphyne sustains controlled hydrogen uptake without catastrophic bond scission, whereas B-N meta/para degrade, and 6,6,12-graphyne is generally more susceptible to over-hydrogenation. These results identify the B-N geometry as a key design variable for graphyne-based HER catalysts, which require both a favorable $\Delta G_{\mathrm{ads}}$ and finite-temperature hydrogenation stability.

cond-mat.mtrl-sci↗

arXiv2025

Chiral Phonons in Graphyne

Chiral phonons, quantized lattice vibrations with circular polarization and non-zero angular momentum, offer new perspectives for phononic and quantum device engineering. Graphyne could be a promising candidate due to its unique lattice geometry, valley-structured electronic bands, and thermal transport capabilities. However, chiral phonons in graphyne remain unexplored owing to the existence of inversion ($\mathscr{P}$) and time-reversal ($\mathscr{T}$) symmetries. Herein, we have demonstrated the existence of chiral phonons in graphynes, achieved by breaking combined $\mathscr{PT}$ symmetry through atomic-selective substitutional doping. We find that the B, N, dopants and ortho BN co-dopant in 6-6-12 and $\gamma$-graphynes induce localized structural deformations. These deformations lift phonon degeneracies away from $\Gamma$ point and give rise to circularly polarized vibrational modes. We further established a strong correlation between chiral phonon angular momentum and electron affinity of dopants. Electron-rich dopants increase local electron density which could enable chiral phonon modes to couple more effectively with electronic environment. This in turn increases phonon angular momentum, indicating potential role of electron-phonon interactions in angular momentum modulation of chiral phonons. Our prosposed approach provides a tunable route for controlling chiral phonon behavior, paving way for development of advanced phononic devices.

cond-mat.mes-hall↗

arXiv2025

Anisotropic In-plane Thermal Conductivity of Freestanding Few-layer ReS2

Rhenium disulfide (ReS2) is a low-symmetry transition metal dichalcogenide (TMDC) exhibiting strong in-plane anisotropy, weak interlayer coupling, and stacking-dependent physical properties. While anisotropic thermal conductivity has been reported in bulk ReS2, experimental studies on stackingdependent thermal conductivity and its thickness evolution in the few-layer regime remain largely unexplored. Here, we have extracted the thermal conductivity of freestanding, few-layer ReS2 samples (thickness < 10 nm) using polarization-resolved optothermal Raman thermometry after correcting for polarization dependent absorbance. All measured ReS2 samples show pronounced in-plane anisotropic thermal conductivity. Notably, the ~3.5 nm AA-stacked flake shows higher thermal conductivity than the AB-stacked flake of the same thickness, highlighting the influence of stacking order on phonon transport. The in-plane thermal conductivity displays a non-monotonic dependence on thickness over the 2.5 to 8 nm range which is supported by density functional theory (DFT) calculations. These findings provide key insight into anisotropic phonon transport in low-symmetry 2D materials and highlight the potential of few-layer ReS2 for nanoscale thermal management and thermoelectric applications.

cond-mat.mes-hall↗

arXiv2024

Magnetocaloric effect near room temperature in chromium telluride (Cr2Te3)

Transition metal telluride compositions are explored extensively for their unique magnetic behavior. Since chromium telluride (Cr2Te3) exhibits a near-room-temperature phase transition, the material can be effectively used in applications such as magnetic refrigeration. Compared to existing magnetocaloric materials, Heusler alloys, and rare-earth-based alloys, the large-scale synthesis of Cr2Te3 involves less complexity, resulting in a stable composition. Compared to existing tellurides, Cr2Te3 exhibited a large magnetic entropy change of 2.36 J/kg-K at a very small magnetic field of 0.1 T. The refrigeration capacity (RC) of 160 J/kg was determined from entropy change versus temperature curve. The results were comparable with the existing Cr compounds. The telluride system, Cr2Te3 compared to pure gadolinium, reveals an enhanced room temperature magnetocaloric effect (MCE) with a broad working temperature range. The heating cycle of MCE was successfully visualized using a thermal imaging setup. To confirm the observed magnetic properties of Cr2Te3, first-principles calculations were conducted. Through density functional theory (DFT) studies, we were able to determine both Curie temperature (TC) and Neel temperature (TN) which validated our experimental transitions at the same temperatures. Structural transition was also observed using first principles DFT calculation which is responsible for magnetic behavior.

cond-mat.mtrl-sci↗

arXiv2023

Probing interlayer interactions and commensurate-incommensurate transition in twisted bilayer graphene through Raman spectroscopy

Twisted 2D layered materials have garnered a lot of attention recently as a class of 2D materials whose interlayer interactions and electronic properties are dictated by the relative rotation / twist angle between the adjacent layers. In this work, we explore a prototype of such a twisted 2D system, artificially stacked twisted bilayer graphene (TBLG), where we probe the changes in the interlayer interactions and electron-phonon scattering pathways as the twist angle is varied from 0{\deg} to 30{\deg}, using Raman spectroscopy. The long range Moir\'e potential of the superlattice gives rise to additional intravalley and intervalley scattering of the electrons in TBLG which have been investigated through their Raman signatures. The density functional theory (DFT) calculations of the electronic band structure of the TBLG superlattices was found to be in agreement with the resonant Raman excitations across the van Hove singularities in the valence and conduction bands predicted for TBLG due to hybridization of bands from the two layers. We also observe that the relative rotation between the graphene layers has a marked influence on the second order overtone and combination Raman modes signalling a commensurate-incommensurate transition in TBLG as the twist angle increases. This serves as a convenient and rapid characterization tool to determine the degree of commensurability in TBLG systems.

cond-mat.mtrl-sci↗