Tunnel barrier engineering of spin-polarized mild band gap vertical ternary heterostructures

文献情報

出版日 2021-09-08

DOI 10.1039/D1CP02051J

インパクトファクター 3.676

著者

Iu. Melchakova, P. Avramov

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要旨

The atomic and electronic structures and properties of advanced 2D ternary vertical spin-polarized semiconducting heterostructures based on mild band gap graphitic carbon nitride g-C3N4 and ferromagnetic single-layer CrI3 fragments, namely CrI3/g-C3N4/CrI3 and g-C3N4/CrI3/g-C3N4, were proposed and examined using the ab initio GGA PBE PBC technique. Both possible ferromagnetic (FM) and antiferromagnetic (AFM) spin ordering configurations of CrI3/g-C3N4/CrI3 were considered and found to be energetically degenerated, being significantly different in the density of states. Electronic structure calculations revealed that weak van der Waals interactions between the fragments are responsible for the main features of the atomic and electronic structures of both the types of heterostructures. The combination of flat valence and conduction bands and conductivity channels localized at spin-polarized semiconducting CrI3 fragments makes proposed heterostructures as magnetic tunnel junctions for spin- and photo-related applications such as spintronics, magnetoresistive random-access memory, photocatalysis, and as elements for highly efficient spin-polarized photovoltaic nanodevices.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.