Spin-dependent thermoelectric transportproperties of DPH-based molecular device
- 1Department of Chemical Sciences
- 2Indian Institute of Science Education and Research (IISER) Kolkata
- 3Centre for Advanced Functional Materials (CAFM)
Abstract
Examining the thermoelectric qualities that may be useful for directly turning heat into electric energy has become essential due to the rising demand for energy.The electron transport properties and the thermoelectric properties of carbon-based molecular spintronics device consisting of zigzag graphene nanoribbons (ZGNRs), carbon atomic chains and a 1,6-diphenyl-1,3,5-hexatriene (DPH) molecule was studied through utilizing the density functional theory in combination with the non-equilibrium Green's function.As evidenced by the computational outcome, the NDR effect, dual spin-filtering effect and rectifying behavior are exhibited in this carbon-based system by applying different bias voltages.The physical and chemical mechanisms are explained using spin-resolved transmission spectra, local density of states, transmission eigenstates and molecular projected self-consistent Hamiltonian eigenstate.Furthermore, considering the effect of chemical potential the Seebeck coefficients exhibit both positive and negative values, indicating the holes and electrons could be the primary carriers, respectively.Furthermore, by taking into account the impact of phonon vibrations, one can achieve high conversion efficiency between charge and spin current by adjusting the chemical potential.In addition, by tuning the temperature gradient, favorable spin thermoelectric figure of merit in elevated temperature ranges can be accomplished.These findings point to potential uses for
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BibTeX
@misc{patra2026spindependent,
title = {{Spin-dependent thermoelectric transportproperties of DPH-based molecular device}},
author = {Ramen Patra and Mousumi Das},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15009890/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009890/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Spin-dependent thermoelectric transportproperties of DPH-based molecular device
AU - Ramen Patra
AU - Mousumi Das
PY - 2026
DA - 2026/10/05
PB - ChemRxiv
DO - 10.26434/chemrxiv.15009890/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009890/v1
AB - Examining the thermoelectric qualities that may be useful for directly turning heat into electric energy has become essential due to the rising demand for energy.The electron transport properties and the thermoelectric properties of carbon-based molecular spintronics device consisting of zigzag graphene nanoribbons (ZGNRs), carbon atomic chains and a 1,6-diphenyl-1,3,5-hexatriene (DPH) molecule was studied through utilizing the density functional theory in combination with the non-equilibrium Green's function.As evidenced by the computational outcome, the NDR effect, dual spin-filtering effect and rectifying behavior are exhibited in this carbon-based system by applying different bias voltages.The physical and chemical mechanisms are explained using spin-resolved transmission spectra, local density of states, transmission eigenstates and molecular projected self-consistent Hamiltonian eigenstate.Furthermore, considering the effect of chemical potential the Seebeck coefficients exhibit both positive and negative values, indicating the holes and electrons could be the primary carriers, respectively.Furthermore, by taking into account the impact of phonon vibrations, one can achieve high conversion efficiency between charge and spin current by adjusting the chemical potential.In addition, by tuning the temperature gradient, favorable spin thermoelectric figure of merit in elevated temperature ranges can be accomplished.These findings point to potential uses for
ER -