The impact of Fe atom on the spin-filter and spin thermoelectric properties of Au-Fe@C20-Au monomer and dimer systems

H Khalatbari,S Izadi Vishkayi,H Rahimpour Soleimani

doi:10.1038/s41598-020-78111-w

H Khalatbari, S Izadi Vishkayi + Show 1 more

Open Access

https://doi.org/10.1038/s41598-020-78111-w

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Journal: Scientific Reports	Publication Date: Dec 1, 2020
Citations: 2	License type: open-access

Affiliation: University of Guilan

Abstract

Based on density functional theory and non-equilibrium Green’s function formalism, we explore the effect of Fe atom in Au-Fe@C20-Au monomer and dimer systems in comparison with the C20 fullerene molecular junctions. We calculate the spin-dependent transmission coefficient, spin polarization and also their spin thermoelectric coefficients to investigate magnetic properties in the system. Our results indicate that the presence of Fe atoms enhances substantially the spin-filter and increases the spin figure of merit in the dimer system. We suggest that the Au-(Fe@C20)2-Au system is a suitable junction for designing spin-filtering and spin thermoelectric devices and eventually it is a good candidate for spintronic applications.

Highlights

Based on density functional theory and non-equilibrium Green’s function formalism, we explore the effect of Fe atom in Au-Fe@C20-Au monomer and dimer systems in comparison with the C20 fullerene molecular junctions
There are many works which have been done in this field, for example; Wu et al had investigated the spin-polarized transport properties of Au-(Fe@C60)2-Au system in two parallel (P) and anti-parallel (AP) configurations by applying non-equilibrium Green’s function (NEGF) formalism combined with the density functional theory (DFT)[19]
We explored all transition metals (TMs)@C20 molecules and found that the magnetism pattern is maximized on the molecule which is doped by Fe in the middle

Summary

Introduction

Based on density functional theory and non-equilibrium Green’s function formalism, we explore the effect of Fe atom in Au-Fe@C20-Au monomer and dimer systems in comparison with the C20 fullerene molecular junctions. Endohedral metallofullerenes (EMFs), which have one or more metal atoms inside the fullerene cage, are novel forms of fullerene-based materials which have attracted wide interest, in physics and chemistry and in such interdisciplinary areas as biological sciences and have been investigated for both main group and transition metals (TMs). The endohedral transition-metal-fullerenes have many interesting physical properties in the molecular spintronic devices, such as spin-filtering. There are many works which have been done in this field, for example; Wu et al had investigated the spin-polarized transport properties of Au-(Fe@C60)2-Au system in two parallel (P) and anti-parallel (AP) configurations by applying non-equilibrium Green’s function (NEGF) formalism combined with the density functional theory (DFT)[19]. See Kei et al have investigated the thermoelectric properties of molecular junctions based on C 82 and its two EMF derivatives, Gd@C82 and Ce@C82, connected to Au electrodes[33]. Experimental observation of spin Seebeck effect was reported in several w orks[35,36]

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