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Mathematical description data: Spin-resolved electron transport in nanoscale heterojunctions: Theory and applications.

ABSTRACT: This study demonstrates a mathematical description of a point-like nanocontact model, which is developed to simulate electron transport through a nanoconstriction between magnetic or non-magnetic contact sides. The theory represents a solution to the quasi-(semi)-classical transport equations for charge current, which takes into account second-order derivatives of the related quasi-classical Green functions along the transport direction. The theoretical approach also enables the creation of an I-V model for a heterojunction with embedded objects, where the initial condition, a conduction band minimum profile of the system, is well-defined. The presented spin-resolved current approach covers a complete range of the scales including quantum, ballistic, quasi-ballistic (intermediate), and diffusive classical transport conditions, with a smooth transition between them without residual terms or any empirical variables. The main benefit of the mathematical solution is its novel methodology, which is an alternative candidate to the well-known Boltzmann technique.

SUBMITTER: Useinov A

PROVIDER: S-EPMC7494667 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Mathematical description data: Spin-resolved electron transport in nanoscale heterojunctions: Theory and applications.

Useinov Artur A Lin Hsiu-Hau HH Useinov Niazbeck N Tagirov Lenar L

Data in brief 20200901

This study demonstrates a mathematical description of a point-like nanocontact model, which is developed to simulate electron transport through a nanoconstriction between magnetic or non-magnetic contact sides. The theory represents a solution to the quasi-(semi)-classical transport equations for charge current, which takes into account second-order derivatives of the related quasi-classical Green functions along the transport direction. The theoretical approach also enables the creation of an < ...[more]

PMID: 32984455

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Project description:We describe the electronic structure and the origin of ferromagnetic exchange coupling in two new metal complexes, NN-SQ-Co(III)(py)(2)Cat-NN (1) and NN-Ph-SQ-Co(III)(py)(2)Cat-Ph-NN (2) (NN = nitronylnitroxide radical, Ph = 1,4-phenylene, SQ = S = (1)/(2) semiquinone radical, Cat = S = 0 catecholate, and py = pyridine). Near-IR electronic absorption spectroscopy for 1 and 2 reveals a low-energy optical band that has been assigned as a Psi(u) --> Psi(g) transition involving bonding and antibonding linear combinations of delocalized dioxolene (SQ/Cat) valence frontier molecular orbitals. The ferromagnetic exchange interaction in 1 is so strong that only the high-spin quartet state (S(T) = (3)/(2)) is thermally populated at temperatures up to 300 K. The temperature-dependent magnetic susceptibility data for 2 reveals that an excited state spin doublet (S(T) = (1)/(2)) is populated at higher temperatures, indicating that the phenylene spacer modulates the magnitude of the magnetic exchange. The valence delocalization within the dioxolene dyad of 2 results in ferromagnetic alignment of two localized NN radicals separated by over 22 A. The ferromagnetic exchange in 1 and 2 results from a spin-dependent delocalization (double exchange type) process and the origin of this strong electron correlation has been understood in terms of a valence bond configuration interaction (VBCI) model. We show that ferromagnetic coupling promoted by organic mixed-valency provides keen insight into the ability of single molecules to communicate spin information over nanoscale distances. Furthermore, the strong interaction between the itinerant dioxolene electron and localized NN electron spins impacts our ability to understand the exchange interaction between delocalized electrons and pinned magnetic impurities in technologically important dilute magnetic semiconductor materials. The long correlation length (22 A) of the itinerant electron that mediates this coupling indicates that high-spin pi-delocalized organic molecules could find applications as nanoscale spin-polarized electron injectors and molecular wires.

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Mathematical description data: Spin-resolved electron transport in nanoscale heterojunctions: Theory and applications.

Publications

Mathematical description data: Spin-resolved electron transport in nanoscale heterojunctions: Theory and applications.

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