This title appears in the Scientific Report : 2020 

Spin-polarized electron transmission through B-doped graphene nanoribbons with Fe functionalization: a first-principles study
Tsukamoto, Shigeru (Corresponding author)
Caciuc, Vasile / Atodiresei, Nicolae / Blügel, Stefan
Quanten-Theorie der Materialien; PGI-1
Quanten-Theorie der Materialien; IAS-1
New journal of physics, 22 (2020) 6, S. 063022
[London] IOP73379 2020
Journal Article
Hybrid 2D-based interfaces from first principles
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
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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.