Role of d-orbital electrons in tuning multifunctional spintronic action in pi-stacked Cn-C6H6-Fe-C6H6-C13-n

Abstract

• Spintronic feature of pi stacked complex C n -C 6 H 6 -Fe-C 6 H 6 -C 13-n , while sandwiched between two Fe (1 0 0) electrodes. • The complex, SC n -C 6 H 6 -Fe-C 6 H 6 -C 13- n -S displays molecular spin rectification in presence of two Fe (1 0 0) electrodes and under the applied bias, with a suitable selection of n = 2. • A fine-tuning of length by increasing the value of n at 4 alters the behavior of the complex from spin rectification to spin filtration with an efficiency of 90% • The multifunctional behavior of this tunable spin rectifier-cum-filter has been explained through combined analyses of density of states, transmission coefficient, transmission pathways and MPSH states. • We found that in spite of the presence of Fe 3d orbitals, the device property is mainly channelised through the 2p orbital of C atoms. • The present investigation emphasises that the salient spintronic feature can be modulated simply by varying the spacer length without altering the metal site. We report here in emergence of intriguing spintronic actions in π stacked complex C n -C 6 H 6 -Fe-C 6 H 6 -C 13-n , while sandwiched between two Fe(1 0 0) electrodes. The system shows notable spin rectification ratio of 4.23 at n = 2 and manifests spin filtration at n = 4. Observed mutifunctionality of this single molecule with varying spacer length was explained by analysing the density of states, tranmission coefficients of tunneling electrons and probablity wave interpretation through Molecular Projected Self-Consistent Hamiltonian States. Interestingly, we found that in spite of the presence of Fe 3d orbitals, the device property is mainly channelised through the 2p orbital of C atoms. The present investigation emphasises that the salient spintronic feature can be modulated simply by varying the spacer length without altering the metal site.