Stability and physical properties of a tri-ring based porous g-C4N3 sheet

文献情報

出版日 2013-04-04

DOI 10.1039/C3CP44660C

インパクトファクター 3.676

著者

Xiaowei Li, Shunhong Zhang, Qian Wang

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要旨

Due to their porosity and biocompatibility, C–N based graphitic sheets are currently attracting much attention. Here we present our findings on a new structure of a g-C4N3 sheet composed of the tri-ring heptazine-like units, which is energetically more stable, more elastic and isotropic than the previously proposed structure consisting of the single-ring triazines. Dynamics and thermal stability of the new structure are confirmed using phonon spectrum calculations and molecular dynamics simulations. Based on hybrid density functional theory, we demonstrate that the tri-ring unit based g-C4N3 is a semiconductor with a small band gap, sharp optical absorption peaks and high absorption intensity. Although the new structure is nonmagnetic, ferromagnetism can be introduced and the optical absorption can be tuned by applying a small strain.

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.