Fe(100)–(borazine)n=1–4–Fe(100): a multifunctional spin diode with spin valve action

Literature Information

Publication Date 2016-04-25
DOI 10.1039/C6CP01438K
Impact Factor 3.676
Authors

Sayantanu Koley, Sabyasachi Sen, Snehasish Saha, Swapan Chakrabarti


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Abstract

Herein, we report that borazine (B3N3H6), alternatively known as inorganic benzene, has the tantalizing potential to act as a multifunctional molecular spin diode with a significantly large spin valve action. The present computational foray into the multifunctionality of (B3N3H6)n=1–4 as a simultaneous spin diode and spin valve has been rationalized by the current rectification ratio with a maximum value of 34 for the tetramer and large tunneling magneto-resistance in the range of 50–100%, respectively. Remarkably, both the properties are evolved due to a single parameter, namely, the electrodes [Fe(100)] surface spin orientation induced charge density localization/delocalization in the singly occupied highest molecular orbital in the Fe(100)–(borazine)n=1–4–Fe(100) system.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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