Open AccessElectronic, optical, and mechanical properties of superhard cold-compressed phases of carbon
Author(s) -
Haiyang Niu,
Peng-Yue Wei,
Yan Sun,
XingQiu Chen,
Cesare Franchini,
Dianzhong Li,
Yiyi Li
Publication year - 2011
Publication title -
applied physics letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 442
eISSN - 1077-3118
pISSN - 0003-6951
DOI - 10.1063/1.3610996
Subject(s) - materials science , monoclinic crystal system , tetragonal crystal system , orthorhombic crystal system , vickers hardness test , density functional theory , phase (matter) , isotropy , carbon fibers , band gap , condensed matter physics , thermodynamics , composite material , crystallography , microstructure , optics , optoelectronics , composite number , chemistry , computational chemistry , crystal structure , physics , organic chemistry
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-BC2N (C) 201/ American Institute of Physics. [doi:10.1063/1.3610996
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