Tuning the electronic and magnetic properties of graphene-like AlN nanosheets by surface functionalization and thickness

文献信息

发布日期 2015-03-23
DOI 10.1039/C5CP00123D
影响因子 3.676
作者

W. X. Zhang, T. Li, S. B. Gong, C. He, L. Duan


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摘要

In this paper, the structural, electronic, and magnetic properties as well as the relative stabilities of fully and partially hydrogenated AlN nanosheets have been systematically investigated by first-principles calculations based on density functional theory. The results indicate that full hydrogenation is more energetically favorable for thinner AlN nanosheets, whereas semi-hydrogenation at N sites is preferred for thicker ones. Moreover, semiconductor → half-metal → metal transition with nonmagnetic → magnetic transfer can be achieved for AlN nanosheets by surface hydrogenation and increasing nanosheet thickness. The diverse electronic and magnetic properties highlight the potential applications of AlN nanosheets in electronics and spintronics.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 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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