A theoretical study of several fully hydrogenated borophenes

文献情報

出版日 2019-03-14

DOI 10.1039/C9CP00468H

インパクトファクター 3.676

著者

Li Shao, Xiangyang Duan, Yan Li, Qingxin Yuan, Bo Gao, Honggang Ye, Pei Ding

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要旨

Several recently synthesized two dimensional borophene monolayers are almost all metallic with a strong anisotropic character, but their structural instability and the need to explore their novel physical properties are still ongoing issues. We present a detailed study of four fully hydrogenated borophenes (β12, δ3, δ5 and α borophanes) by first-principles calculations. According to phonon dispersion relations and ab initio molecular dynamics simulations, δ3 and δ5 borophanes are dynamically and thermally stable. The structural, mechanical, and electronic properties of δ3 and δ5 borophanes are analyzed. The results indicate that charge transfer from B to H atoms is crucial for the stability of two borophane phases. The HSE06 calculations predict that both δ3 and δ5 borophanes are semiconductors with indirect band gaps of 1.51 and 1.99 eV, respectively. These findings indicate that δ3 and δ5 borophanes are ideal for applications in nanoelectronics.

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.

A theoretical study of several fully hydrogenated borophenes

文献情報

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Physical Chemistry Chemical Physics

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