Atomically thin NiB6 monolayer: a robust Dirac material

Literature Information

Publication Date 2018-11-28
DOI 10.1039/C8CP05778H
Impact Factor 3.676
Authors

Xiao Tang, Weiguo Sun, Cheng Lu, Liangzhi Kou, Changfeng Chen


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Abstract

Two-dimensional (2D) Dirac materials have attracted extensive research interest due to their high carrier mobility and ballistic charge transport, and they hold great promise for next-generation nanoscale devices. Here, we report a computational discovery of a stable 2D Dirac material, an NiB6 monolayer, which is identified by an extensive structure search, and its dynamic and thermal stabilities are confirmed by phonon and ab initio molecular dynamics (AIMD) simulations. This monolayer structure possesses anisotropic elastic properties with a Young's modulus of 189 N m−1, which is higher than that of phosphorene or silicene. Electronic band calculations reveal a double Dirac cone feature near the Fermi level with a high Fermi velocity of 8.5 × 105 m s−1, and the results are robust against external strains. We also propose two possible synthesis approaches based on a stable Ni4B8+ precursor or by embedding Ni atoms into the δ4 boron framework. The present findings offer a strong physics basis for the design and synthesis of a novel 2D Dirac material.

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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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