Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric resistance effects under gate voltages

Literature Information

Publication Date 2019-02-07
DOI 10.1039/C8CP07049K
Impact Factor 3.676
Authors

Xifeng Yang, Fangxin Tan, Yaojun Dong, Hailin Yu, Yushen Liu


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Abstract

Based on the non-equilibrium Green function method combined with density functional theory, we investigate the spin-resolved transport through transition metal (TM) (= Cr, Mn, Fe and Ru)-containing molecular devices in the presence of zigzag graphene nanoribbon (ZGNR) electrodes. The wave-function mismatch for the single-spin component results in a perfect spin-filtering property near the Fermi level. Moreover, we also observe Fano and Breit–Wigner resonance peaks in the transmission spectrum. Under a temperature gradient, the single-spin electric current exhibits a remarkable negative differential thermoelectric resistance (NDTR) in the Ru-complex molecular device, which originates from the Fano asymmetry of the single-spin transmission peak near the Fermi level. A gate voltage allows for a precise control of the single-spin NDTR in the Ru-complex molecular device.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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