Spin Transport Properties of Zigzag Graphene Nanoribbon Junctions

doi:10.19596/j.cnki.1001-246x.8522

Abstract

Abstract:

With density functional theory and nonequilibrium Green's functional method, we studied effects of overlap area on spin transport properties of zigzag graphene nanoribbon (ZGNR) junctions. It shows that the system exhibits semiconductor transport properties. The spin up and spin down currents are nondegenerate after adsorption of graphene nanosheets. With the decrease of overlapping carbon atom chains, the transport ability is decreased. However, as graphene nanosheets are adsorbed on the edges of ZGNR spin transport properties of the system are the best, due to the excellent expansibility of spin up and spin down of Homo+1, Homo and LUMO. It provides a theoretical reference for the preparation of graphene circuits and devices.

Key words: zigzag graphene nanoribbon, spin transport, first principles, molecular junction

Shenlang YAN, Shaohui XIANG, Mengqiu LONG. Spin Transport Properties of Zigzag Graphene Nanoribbon Junctions[J]. Chinese Journal of Computational Physics, 2022, 39(6): 751-756.

Figures/Tables 5

Fig.1 Top and side views of a ZGNRs-ZGNRs-ZGNRs junction (All edge carbon atoms are saturated with hydrogen atoms.)

Fig.2 Spin-dependent transmission spectrum T(E) and density of states at zero bias (The black/red bold lines refer to spin-up/down transmission and the blue dash lines refer to DOS. Positive and negative transmissions correspond to spin-up and spin-down electrons, respectively.)

Fig.3 Calculated spin-dependent currents as functions of the applied bias for S10, S4 and S3 systems

Fig.4 Transmission pathways of spin-up/down electrons in S4 and S3 systems under a bias of 0.6 V

Fig.5 MPSH for all extended molecular orbitals in bias window for spin-up/down states of S3 and S4 at zero bias

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