Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon

Haiyang Niu; Pengyue Wei; Yan Sun; Xing-Qiu Chen; Cesare Franchini; D. Z. Li; Yiyi Li

doi:10.1063/1.3610996

Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon

Haiyang Niu, Pengyue Wei, Yan Sun, Xing-Qiu Chen (Corresponding author), Cesare Franchini, D. Z. Li, Yiyi Li

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

By means of standard and hybrid density functional theory, we analyzed the electronic, optical, and mechanical properties of the two discovered superhard orthorhombic (W) and monoclinic (M) phases of carbon, synthesized by cold compression. We demonstrated that both phases exhibit a transparent insulating behaviour with indirect band gaps of about 5.4 eV (W) and 4.5 eV (M), and highly isotropic optical spectra, substantially different to those of the related body centered tetragonal C(4) phase. The analysis of the elastic constants and Vickers hardness confirmed that these phases are as hard as the second hardest material c-BC(2)N

Original language	English
Article number	031901
Number of pages	3
Journal	Applied Physics Letters
Volume	99
Issue number	3
DOIs	https://doi.org/10.1063/1.3610996
Publication status	Published - 2011

Austrian Fields of Science 2012

103018 Materials physics

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10.1063/1.3610996

Cite this

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title = "Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon",

abstract = "By means of standard and hybrid density functional theory, we analyzed the electronic, optical, and mechanical properties of the two discovered superhard orthorhombic (W) and monoclinic (M) phases of carbon, synthesized by cold compression. We demonstrated that both phases exhibit a transparent insulating behaviour with indirect band gaps of about 5.4 eV (W) and 4.5 eV (M), and highly isotropic optical spectra, substantially different to those of the related body centered tetragonal C(4) phase. The analysis of the elastic constants and Vickers hardness confirmed that these phases are as hard as the second hardest material c-BC(2)N",

author = "Haiyang Niu and Pengyue Wei and Yan Sun and Xing-Qiu Chen and Cesare Franchini and Li, {D. Z.} and Yiyi Li",

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journal = "Applied Physics Letters",

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AU - Niu, Haiyang

AU - Wei, Pengyue

AU - Sun, Yan

AU - Chen, Xing-Qiu

AU - Franchini, Cesare

AU - Li, D. Z.

AU - Li, Yiyi

PY - 2011

Y1 - 2011

N2 - By means of standard and hybrid density functional theory, we analyzed the electronic, optical, and mechanical properties of the two discovered superhard orthorhombic (W) and monoclinic (M) phases of carbon, synthesized by cold compression. We demonstrated that both phases exhibit a transparent insulating behaviour with indirect band gaps of about 5.4 eV (W) and 4.5 eV (M), and highly isotropic optical spectra, substantially different to those of the related body centered tetragonal C(4) phase. The analysis of the elastic constants and Vickers hardness confirmed that these phases are as hard as the second hardest material c-BC(2)N

AB - By means of standard and hybrid density functional theory, we analyzed the electronic, optical, and mechanical properties of the two discovered superhard orthorhombic (W) and monoclinic (M) phases of carbon, synthesized by cold compression. We demonstrated that both phases exhibit a transparent insulating behaviour with indirect band gaps of about 5.4 eV (W) and 4.5 eV (M), and highly isotropic optical spectra, substantially different to those of the related body centered tetragonal C(4) phase. The analysis of the elastic constants and Vickers hardness confirmed that these phases are as hard as the second hardest material c-BC(2)N

U2 - 10.1063/1.3610996

DO - 10.1063/1.3610996

M3 - Article

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JO - Applied Physics Letters

JF - Applied Physics Letters

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