The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide

Fan, Qingyang; Chai, Changchun; Wei, Qun; Yang, Yintang

doi:10.3390/ma9050333

Cited by 22 publications

(7 citation statements)

References 49 publications

(46 reference statements)

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“…The figure obtained along the (001) plane is a circle, and the two figures along the (010) and (100) planes are the same, for a gyroscope plane shape, while the (111) plane is an irregular figure. What is more interesting is that the maximum value (509 GPa) of Young’s modulus for h -GeCN occurred at the Z -axis, but the minimum value (130 GPa) of the Young’s modulus for h -GeCN occurred at θ = 0.87, φ = 5.08 (more details see [ 55 , 56 , 57 ]). Regardless of the three-dimensional figure of the Young’s modulus and the ratio of the maximum to the minimum ( E max / E min = 509/130 = 3.92), it is more than that of t -GeCN ( E max / E min = 2.49) [ 15 ], so the h -GeCN has larger anisotropy.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Investigations of the Hexagonal Germanium Carbonitride

Suriguge

et al. 2018

Materials

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The structural, mechanical, elastic anisotropic, and electronic properties of hexagonal germanium carbonitride (h-GeCN) are systematically investigated using the first-principle calculations method with the ultrasoft pseudopotential scheme in the frame of generalized gradient approximation in the present work. The h-GeCN are mechanically and dynamically stable, as proved by the elastic constants and phonon spectra, respectively. The h-GeCN is brittle because the ratio B/G and Poisson’s ratio v of the h-GeCN are less than 1.75 and 0.26, respectively. For h-GeCN, from brittleness to ductility, the transformation pressures are 5.56 GPa and 5.63 GPa for B/G and Poisson’s ratio v, respectively. The h-GeCN exhibits the greater elastic anisotropy in Young’s modulus and the sound velocities. In addition, the calculated band structure of h-GeCN reveals that there is no band gap for h-GeCN with the HSE06 hybrid functional, so the h-GeCN is metallic.

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Section: Resultsmentioning

confidence: 99%

Theoretical Investigations of the Hexagonal Germanium Carbonitride

Suriguge

et al. 2018

Materials

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“…However, obtaining allotropes of diamond-Si with a direct band gap is difficult, as most are indirect band gaps [7][8][9][10][11][12][13][14][15][16][17][18]. Therefore, researchers in the field have focused on semiconductor alloys, such as C-Si [19,20], Si-Ge [7,19,[21][22][23][24][25][26][27][28][29], and Ge-Sn [28,30], to obtain suitable semiconductor materials with a direct band gap.…”

Section: Introductionmentioning

confidence: 99%

P6₃/mmc-Ge and their Si–Ge alloys with a mouldable direct band gap

Fan

Zhang

Song

et al. 2020

Semicond. Sci. Technol.

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Physical properties, such as stability, electronic properties, hole effective mass, electron effective mass, mechanical properties, structural properties, and optical properties of P6 3 /mmc-Ge 6 and their Si 6-x Ge x (x=1, 2, 3, 4, 5) alloys are investigated using ab initio calculations based on density functional theory. The anisotropic mechanical properties of the Young's modulus of Si 6-x Ge x alloys are all slightly superior than those of diamond-Si, while the Young's modulus of Si 6-x Ge x alloys in the (001) plane are isotropic (E max =E min ). With the increase in the number of germanium atoms, Si 5 Ge and Si 4 Ge 2 exhibit direct band gaps of 0.63 eV and 0.18 eV, respectively. All other Si 6-x Ge x (x=3, 4, 5) alloys and P6 3 /mmc-Ge 6 exhibit metallicity properties. In addition, the effective masses of electrons and heavy holes of Si 4 Ge 2 along the x and y directions become substantially smaller than those of Si 6 and Si 5 Ge.

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“…Group 14 elements have a variety of allotropes [1][2][3][4][5][6][7][8][9][10] and their own alloy materials [11][12][13][14][15][16]. At the same time, the group 14 elements (C, Si, Ge) can form a variety of compounds [17][18][19][20][21][22][23][24][25][26]. The new carbon-nitride-related material C 2 N 2 (CH 2 ) has been investigated in recently year, and C 2 N 2 (CH 2 ) in Cmc2 1 space group has been synthesized by Sougawa et al [17].…”

Section: Introductionmentioning

confidence: 99%

Mechanical anisotropy and electronic properties of X₂N₂(XH₂): first-principles calculations

Ming

2020

Commun. Theor. Phys.

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The mechanical anisotropy, structural properties, electronic band structures and thermal properties of C2N2(CH2), Si2N2(SiH2) and Ge2N2(GeH2) are detailed and investigated in this work. The novel silicon nitride phase Si2N2(SiH2) and germanium nitride phase Ge2N2(GeH2) in the Cmc21 structure are proposed in this work. The novel proposed Si2N2(SiH2) and Ge2N2(GeH2) are both mechanically and dynamically stable. The electronic band calculation of the HSE06 hybrid functional shows that C2N2(CH2), Si2N2(SiH2) and Ge2N2(GeH2) are all wide band gap semiconductor materials, and C2N2(CH2) and Si2N2(SiH2) are direct band gap semiconductor materials, while Ge2N2(GeH2) is a quasi-direct band gap semiconductor material, the band gap of C2N2(CH2), Si2N2(SiH2) and Ge2N2(GeH2) are 5.634 eV, 3.013 eV, and 2.377 eV, respectively. The three-dimensional and plane distributions of Young’s modulus, shear modulus and Poisson’s ratio of C2N2(CH2), Si2N2(SiH2) and Ge2N2(GeH2) show that these materials have different degrees of mechanical anisotropy. The order of Young’s modulus of Si2N2(SiH2) and Ge2N2(GeH2) in different directions is different from that of C2N2(CH2). When the tensile axis is in a particular direction, the order of the Young’s modulus of Si2N2(SiH2): E[110] < E[120] < E[111] < E[101] < E[010] = E[100] < E[011] < E[001], and the order of the Young’s modulus of Ge2N2(GeH2): E[110] < E[111] < E[101] < E[120] < E[100] < E[010] < E[011] < E[001].

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The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide

Cited by 22 publications

References 49 publications

Theoretical Investigations of the Hexagonal Germanium Carbonitride

Theoretical Investigations of the Hexagonal Germanium Carbonitride

P6₃/mmc-Ge and their Si–Ge alloys with a mouldable direct band gap

Mechanical anisotropy and electronic properties of X₂N₂(XH₂): first-principles calculations

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The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide

Cited by 22 publications

References 49 publications

Theoretical Investigations of the Hexagonal Germanium Carbonitride

Theoretical Investigations of the Hexagonal Germanium Carbonitride

P63/mmc-Ge and their Si–Ge alloys with a mouldable direct band gap

Mechanical anisotropy and electronic properties of X2N2(XH2): first-principles calculations

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Product

Resources

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P6₃/mmc-Ge and their Si–Ge alloys with a mouldable direct band gap

Mechanical anisotropy and electronic properties of X₂N₂(XH₂): first-principles calculations