First-principles prediction of an intrinsic half-metallic graphitic hydrogenated carbon nitride

Huanhuan Qiu; Zhijun Wang; Xianlei Sheng

doi:10.1016/j.physleta.2012.11.050

First-principles prediction of an intrinsic half-metallic graphitic hydrogenated carbon nitride

Huanhuan Qiu
, Zhijun Wang
, Xianlei Sheng^*

^*此作品的通讯作者

Chinese Academy of Sciences

科研成果: 期刊稿件 › 文章 › 同行评审

32 引用（Scopus）

摘要

The electronic properties of an experimentally realized graphitic carbon nitride (g-C₃N₃) layer has been studied via first-principles calculations. Unlike the recently reported ferromagnetic g-C₄N₃ structure, the g-C₃N₃ system is nonmagnetic. Based on the two-dimensional g-C₃N₃ structure, we predicts a new graphitic hydrogenated carbon nitride (g-H ₃C₃N₃) for the first time, which shows 100% half-metallic property around Fermi energy. It would be a kind of important material in spintronics if it could be synthesized experimentally in the future. Crown

源语言	英语
页（从-至）	347-350
页数	4
期刊	Physics Letters, Section A: General, Atomic and Solid State Physics
卷	377
期	3-4
DOI	https://doi.org/10.1016/j.physleta.2012.11.050
出版状态	已出版 - 3 1月 2013
已对外发布	是

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title = "First-principles prediction of an intrinsic half-metallic graphitic hydrogenated carbon nitride",

abstract = "The electronic properties of an experimentally realized graphitic carbon nitride (g-C3N3) layer has been studied via first-principles calculations. Unlike the recently reported ferromagnetic g-C4N3 structure, the g-C3N3 system is nonmagnetic. Based on the two-dimensional g-C3N3 structure, we predicts a new graphitic hydrogenated carbon nitride (g-H 3C3N3) for the first time, which shows 100\% half-metallic property around Fermi energy. It would be a kind of important material in spintronics if it could be synthesized experimentally in the future. Crown",

keywords = "First-principles calculation, Graphitic hydrogenated carbon nitride, Half-metallicity",

author = "Huanhuan Qiu and Zhijun Wang and Xianlei Sheng",

year = "2013",

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doi = "10.1016/j.physleta.2012.11.050",

language = "英语",

volume = "377",

pages = "347--350",

journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

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T1 - First-principles prediction of an intrinsic half-metallic graphitic hydrogenated carbon nitride

AU - Qiu, Huanhuan

AU - Wang, Zhijun

AU - Sheng, Xianlei

PY - 2013/1/3

Y1 - 2013/1/3

N2 - The electronic properties of an experimentally realized graphitic carbon nitride (g-C3N3) layer has been studied via first-principles calculations. Unlike the recently reported ferromagnetic g-C4N3 structure, the g-C3N3 system is nonmagnetic. Based on the two-dimensional g-C3N3 structure, we predicts a new graphitic hydrogenated carbon nitride (g-H 3C3N3) for the first time, which shows 100% half-metallic property around Fermi energy. It would be a kind of important material in spintronics if it could be synthesized experimentally in the future. Crown

AB - The electronic properties of an experimentally realized graphitic carbon nitride (g-C3N3) layer has been studied via first-principles calculations. Unlike the recently reported ferromagnetic g-C4N3 structure, the g-C3N3 system is nonmagnetic. Based on the two-dimensional g-C3N3 structure, we predicts a new graphitic hydrogenated carbon nitride (g-H 3C3N3) for the first time, which shows 100% half-metallic property around Fermi energy. It would be a kind of important material in spintronics if it could be synthesized experimentally in the future. Crown

KW - First-principles calculation

KW - Graphitic hydrogenated carbon nitride

KW - Half-metallicity

UR - https://www.scopus.com/pages/publications/84870983732

U2 - 10.1016/j.physleta.2012.11.050

DO - 10.1016/j.physleta.2012.11.050

M3 - 文章

AN - SCOPUS:84870983732

SN - 0375-9601

VL - 377

SP - 347

EP - 350

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 3-4

ER -

First-principles prediction of an intrinsic half-metallic graphitic hydrogenated carbon nitride

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