Journal Article

FZJ-2020-01847

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Spin-polarized electron transmission through B-doped graphene nanoribbons with Fe functionalization: a first-principles study

Tsukamoto, S. (Corresponding author)FZJ* ; Caciuc, V.FZJ* ; Atodiresei, N.FZJ* ; Blügel, S.FZJ*

2020
IOP73379 [London]

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Please use a persistent id in citations: http://hdl.handle.net/2128/25119  doi:10.1088/1367-2630/ab8cac

Abstract: In this study, we investigate the electron transport properties of a B-doped armchair graphene nanoribbon (AGNR) suspended between graphene electrodes based on first-principles calculations. Our calculations reveal that one of the electron transmission channels of a pristine AGNR junction is closed by the B-doping. We then proceed to explore the effect of the B-doping on the spin-polarized electron transport behavior of a Fe-functionalized AGNR junction. As a result, transmission channels for majority-spin electrons are closed and the spin polarization of the electron transmission is enhanced from 0.60 for the Fe-functionalized AGNR junction to 0.96 for the B- and Fe-codoped one. This observation implies that the codoped AGNR junction can be employed as a spin filter. In addition, we investigate the electronic nature of the transmission suppression caused by the B-doping. A detailed analysis of the scattering wave functions clarifies that a mode modulation of an incident wave arises in the B-doped AGNR part and the incident wave connects to an evanescent wave in the transmission-side electrode. For pristine and Fe-functionalized AGNR junctions, such a mode modulation is not observed and the incident wave connects to a propagating wave in the transmission-side electrode. Tuning of electron transport property by exploiting such a mode modulation is one of promising techniques for designing functionality of spintronics devices. We also discuss the general correspondence between the electron transmission spectrum and the density of states of a junction.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)
3. Hybrid 2D-based interfaces from first principles (jias1e_20190501) (jias1e_20190501)

Appears in the scientific report 2020

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Database coverage:
; ; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DOAJ Seal ; Ebsco Academic Search ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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