arXiv subjects

Tanu Choudhary

Publications and source records attributed to Tanu Choudhary.

3 recordsLinked to original sources

arXiv2026

First-principles and tight-binding analysis of thermoelectricity in irradiated WSe$_2$

Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant tungsten and selenium orbitals, with atomic spin-orbit coupling included explicitly. Periodic driving is incorporated via the Peierls substitution, and in the high-frequency limit the system is mapped onto an effective static Floquet Hamiltonian with polarization-dependent renormalized hoppings. Coherent transport is evaluated using wave-function matching within the Landauer-B\"{u}ttiker formalism. The lattice thermal conductivity is obtained independently from density functional perturbation theory combined with an iterative solution of the phonon Boltzmann transport equation. Light-induced hopping renormalization reshapes the band dispersion and transmission spectrum near the Fermi level, modifying the Landauer transport integrals that determine electrical and thermal conductances and the Seebeck coefficient. Together with spin-orbit-driven band splitting and reduced lattice thermal conductivity from enhanced anharmonic scattering, this leads to a thermoelectric figure of merit $ZT$ exceeding unity over a broad temperature range.

cond-mat.mes-hall↗

arXiv2024

Thermolectricity in irradiated bilayer graphene flakes

We present a comprehensive study on enhancing the thermoelectric (TE) performance of bilayer graphene (BLG) through irradiation with arbitrarily polarized light, focusing on $AA$- and $AB$-stacked configurations with zigzag edges. Utilizing a combination of tight-binding theory and density functional theory (DFT), we systematically analyze the impact of light irradiation on electronic and phononic transport properties. Light irradiation alters the electronic hopping parameters, creating an asymmetric transmission function, which significantly increases the Seebeck coefficient, thereby boosting the overall {\it figure of merit} (FOM). For the phononic contribution, DFT calculations reveal that $AB$-stacked BLG exhibits lower lattice thermal conductivity compared to $AA$-stacked, attributed to enhanced anharmonic scattering and phonon group velocity. The combined analysis shows that FOM exceeds unity in both stacking types, with notable improvements near the irradiation-induced gap. Additionally, we explore the dependence of FOM on the system dimensions and temperature, demonstrating that light-irradiated BLG holds great promise for efficient thermoelectric energy conversion and waste heat recovery. Our results show favorable responses over a wide range of irradiation parameters. These findings provide crucial insights into optimizing BLG for advanced TE applications through light-induced modifications.

cond-mat.mes-hall↗

arXiv2024

Enhanced thermoelectric properties of two-dimensional Janus ferromagnetic LaBrI with strain-induced valley degeneracy

Since the successful synthesis of the MoSSe monolayer, which violated the out-of-plane mirror symmetry of TMDs monolayers, considerable and systematic research has been conducted on Janus monolayer materials. By systematically analyzing the LaBrI monolayer, we are able to learn more about the novel Janus material by focusing on the halogen family next to group VIA (S, Se, Te). The structural optimizations have been carried out using pseudopotential based Quantum espresso code. Computed structural parameters are in good agreement with literature reports. The optimized crystal structures were used for computing effect of strain on electronic and thermoelectric properties. Dynamical stability predicts that this material can withstand up to 10% of tensile strain. Computed electronic structure reveals material to be indirect wide band gap ferromagnet with magnetic moment 1{\mu}B. With increase in the biaxial tensile strain the band gap decreases. Furthermore, the computed magneto-thermoelectric properties predict high Seebeck coefficient ~ 400 {\mu}V/K and low thermal conductivity of ~ 0.93 W/m.K in LaBrI which results in a high ZT ~ 1.84 for 4% strain at 800 K. The present study supports the fact that tensile strain on ferromagnetic LaBrI material can further enhance TE properties making it to be a promising material for TE applications at higher temperatures.

cond-mat.mtrl-sci↗