Spin-dependent electron transport analysis of benzyl alcohol and p-cresol based single molecular junction: a DFT-NEGF approach

Arivazhagan, Aadhityan; Jasmine, J. Meribah; Mohanraj, Hariharan Rajalakshmi; Sivasankar, K. Janani; Joseph, H. Bijo; Kala, C. Preferencial; Thiruvadigal, D. John

doi:10.1007/s10854-021-07468-z

J Mater Sci: Mater Electron

2022

DOI: 10.1007/s10854-021-07468-z

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Spin-dependent electron transport analysis of benzyl alcohol and p-cresol based single molecular junction: a DFT-NEGF approach

Aadhityan Arivazhagan

J. Meribah Jasmine

Hariharan Rajalakshmi Mohanraj

et al.

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2024

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A potential building block for spintronic devices: Theoretical description of electronic transport and magnetoresistance of catechol under an external magnetic field stimulus

Soto-Gómez,

Ojeda,

Gil-Corrales

et al. 2024

Journal of Applied Physics

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Understanding the electronic transport properties of low-dimensional devices has increased dramatically in recent decades, especially for those with a promising future for application in nanotechnology. Among these nanoscopic systems are molecular systems, particularly organic molecules such as catechol, representing the small piece of a potential conductor assembled through larger biomolecules and inserted between two or more metal contacts. In this work, we present a theoretical description of the electronic transport of catechol, based on its π-conjugated aromatic system, under an external magnetic field stimulus, which is transverse to the alignment of the molecule. Thus, we analyze catechol’s spintronic properties through the magnetoresistance generated by this field. We model the molecule using a tight-binding Hamiltonian and Green’s functions; the transmission probability is calculated by means of the Fisher-Lee relation, and the characteristic current–voltage, spin polarization, and magnetoresistance curves based on Landauer’s approach for two linking models of catechol to the metallic contacts. The results suggest a strong dependence on the spin direction of the charge carriers and the Zeeman energy (Ez) on the Fermi level, generating a switch-like mechanism going from conducting to semiconducting material. This behavior opens a potential application of these catechol-based systems in future spintronic devices.

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A potential building block for spintronic devices: Theoretical description of electronic transport and magnetoresistance of catechol under an external magnetic field stimulus

Soto-Gómez,

Ojeda,

Gil-Corrales

et al. 2024

Journal of Applied Physics

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show abstract

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Spin-dependent electron transport analysis of benzyl alcohol and p-cresol based single molecular junction: a DFT-NEGF approach

Cited by 1 publication

References 37 publications

A potential building block for spintronic devices: Theoretical description of electronic transport and magnetoresistance of catechol under an external magnetic field stimulus

A potential building block for spintronic devices: Theoretical description of electronic transport and magnetoresistance of catechol under an external magnetic field stimulus

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