Monoclinic C2/m-20 carbon: a novel superhard sp<sup>3</sup>carbon allotrope

Ming, Xing; Li, B. H.; Yu, Zhenhong; Chen, Q.

doi:10.1039/c6ra02081j

Cited by 31 publications

(8 citation statements)

References 68 publications

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“…The elastic constants and the elastic modulus are in agreement with the result of Dong et al 9 The elastic constants of the doped structures are also included in Table 3. The result shows that the calculated elastic constants (C 11 , C 12 , C 13 , C 44 , C 55 , and C 66 ) for Ti doped I2d-CN 2 structures satisfy the mechanical stability criteria, 26,27 implying that all the structures are stable mechanically. Generally, the elastic constants C 11 and C 33 have a relationship with the resistances to linear compression in x and z directions, respectively.…”

Section: The Effect Of Dopant On the Elastic Propertiesmentioning

confidence: 85%

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Effect of Ti doping on mechanical and optical properties of super-hard I2d-CN₂ materials

et al. 2017

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Section: The Effect Of Dopant On the Elastic Propertiesmentioning

confidence: 85%

“…In consideration of the structural deformation under the external force, ISIF ¼ 3 is also used in calculations. For a crystal structure to be mechanically stable, the necessary conditions for tetragonal crystal structure are given as follows: 26,27…”

Section: Methodsmentioning

confidence: 99%

Effect of Ti doping on mechanical and optical properties of super-hard I2d-CN₂ materials

et al. 2017

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“…Carbon atoms have many ways of hybridizing in nature and can assume many allotropic forms [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20]. Diamond is a typical sp 3 hybrid product.…”

Section: Introductionmentioning

confidence: 99%

Electronic, Mechanical and Elastic Anisotropy Properties of X-Diamondyne (X = Si, Ge)

et al. 2019

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The three-dimensional (3D) diamond-like semiconductor materials Si-diamondyne and Ge-diamondyne (also called SiC4 and GeC4) are studied utilizing density functional theory in this work, where the structural, elastic, electronic and mechanical anisotropy properties along with the minimum thermal conductivity are considered. SiC4 and GeC4 are semiconductor materials with direct band gaps and wide band gaps of 5.02 and 5.60 eV, respectively. The Debye temperatures of diamondyne, Si- and Ge-diamondyne are 422, 385 and 242 K, respectively, utilizing the empirical formula of the elastic modulus. Among these, Si-diamondyne has the largest mechanical anisotropy in the shear modulus and Young’s modulus, and Diamond has the smallest mechanical anisotropy in the Young’s modulus and shear modulus. The mechanical anisotropy in the Young’s modulus and shear modulus of Si-diamondyne is more than three times that of diamond as determined by the characterization of the ratio of the maximum value to the minimum value. The minimum thermal conductivity values of Si- and Ge-diamondyne are 0.727 and 0.524 W cm−1 K−1, respectively, and thus, Si- and Ge-diamondyne may be used in the thermoelectric industry.

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“…Researchers have obtained many significant achievements [4][5][6][7][8][9][10][11][12][13][14]. Many researchers have studied superhard carbon allotropes, such as the monoclinic phase (M -carbon [15], C2/m-20 carbon [16]), the orthorhombic phase (oC 20 [4], oC 32 [17]), and the tetragonal C 64 [18], etc. Experimentally, by compressing graphite at room temperature, M -carbon can be obtained with a decrease in grain size [5,19], which is more energetically favorable than graphite at pressures higher than 13.4 GPa.…”

Section: Introductionmentioning

confidence: 99%

Structural, Elastic, and Electronic Properties of Superhard Monoclinic C₃₂ under High Pressure

Yang

Wei

et al. 2019

Acta Phys. Pol. A

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The properties of a recently proposed carbon allotrope of monoclinic C32, which is named C2/m-32 carbon, were studied by first-principles calculations. This new carbon allotrope has an all-sp 3 hybridized bonding network. The dynamic and mechanical stabilities at 0 GPa and 100 GPa are demonstrated by phonon dispersion and elastic constants, respectively. Studies of the elastic anisotropy of C2/m-32 carbon show that the elastic anisotropy increases with the augment of pressure. Surprisingly, the Vickers hardness of this new carbon allotrope is 90.9 GPa, which is almost as hard as diamond. The analysis of electronic band structure shows that C2/m-32 carbon is an indirect band gap semiconductor with a band gap of 4.18 eV. These results broaden our understanding of the structural and electronic properties of carbon allotropes.

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Monoclinic C2/m-20 carbon: a novel superhard sp³carbon allotrope

Abstract: Based on the first-principles calculations method with the ultrasoft pseudopotential scheme, the structural, mechanical, and electronic properties of C2/m-20 carbon have been systematically investigated in this paper.

Cited by 31 publications

References 68 publications

Effect of Ti doping on mechanical and optical properties of super-hard I2d-CN₂ materials

Effect of Ti doping on mechanical and optical properties of super-hard I2d-CN₂ materials

Electronic, Mechanical and Elastic Anisotropy Properties of X-Diamondyne (X = Si, Ge)

Structural, Elastic, and Electronic Properties of Superhard Monoclinic C₃₂ under High Pressure

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Monoclinic C2/m-20 carbon: a novel superhard sp3carbon allotrope

Abstract: Based on the first-principles calculations method with the ultrasoft pseudopotential scheme, the structural, mechanical, and electronic properties of C2/m-20 carbon have been systematically investigated in this paper.

Cited by 31 publications

References 68 publications

Effect of Ti doping on mechanical and optical properties of super-hard I2d-CN2 materials

Effect of Ti doping on mechanical and optical properties of super-hard I2d-CN2 materials

Electronic, Mechanical and Elastic Anisotropy Properties of X-Diamondyne (X = Si, Ge)

Structural, Elastic, and Electronic Properties of Superhard Monoclinic C32 under High Pressure

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Product

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Monoclinic C2/m-20 carbon: a novel superhard sp³carbon allotrope

Effect of Ti doping on mechanical and optical properties of super-hard I2d-CN₂ materials

Effect of Ti doping on mechanical and optical properties of super-hard I2d-CN₂ materials

Structural, Elastic, and Electronic Properties of Superhard Monoclinic C₃₂ under High Pressure