TY - JOUR
T1 - Spin-Dependent Transport Properties of a Phenylene Rotor Bridging Carbon Chains Between Graphene Electrodes
AU - Haiqing Wan, Xiongwen Chen, Chunxia Jia & Guanghui Zhou
JO - Communications in Computational Physics
VL - 3
SP - 781
EP - 794
PY - 2018
DA - 2018/03
SN - 23
DO - http://doi.org/10.4208/cicp.OA-2017-0062
UR - https://global-sci.org/intro/article_detail/cicp/10548.html
KW - ab initio calculations, spin-dependent transport, all-carbon molecular device.
AB - <p style="text-align: justify;">We study the spin-dependent electron transport by using ab initio calculations
for a molecular junction consisting of a phenylene capped by two carbon chains
which is sandwiched between two zigzag-edged graphene nanoribbon (ZGNR) electrodes
modulated by external magnetic fields or ferromagnets. It is shown that the
spin-charge transport can be adjusted by the phenylene rotation angles in respect to
ZGNR electrodes and spin orientation in electrodes. Specifically, we demonstrate that
the proposed molecular device exhibits switching, (dual) spin-filtering, rectifying, negative
differential resistance (NDR) effects. Interestingly, when the phenylene rotation
angle is θ=60<sup>◦</sup>, the maximum value of the peak-to-valley ratio of NDR is up to 26, the
spin-resolved rectification ratio can reach up to 2.47×10<sup>4</sup>, and the spin filtering efficiency reaches up to 100%. The physical mechanisms of these effects are analyzed via
the spin-resolved transmission spectrum associated with local density of states (LDOS)
and molecular projected self-consistent Hamiltonian (MPSH) eigenvalues.</p>