Five carbon allotropes from Squaroglitter structures

Fan, Qingyang; Wang, Huiqin; Song, Yanxing; Zhang, Wei; Yun, Sining

doi:10.1016/j.commatsci.2020.109634

Cited by 51 publications

(23 citation statements)

References 60 publications

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“…First-principles calculations based on density functional theory (DFT) are among the most reliable and popular microscopic theories in material science. This method has a high ability to predict the material structures and properties [ 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ]. Yang et al [ 21 ] predicted a novel high-pressure superhard BN phase at high pressure through a developed particle swarm optimization (PSO) algorithm.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

et al. 2020

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The structural, mechanical, and electronic properties, as well as stability, elastic anisotropy and effective mass of AlN/GaN/InN in the Pmn21 phase were determined using density functional theory (DFT). The phonon dispersion spectra and elastic constants certify the dynamic and mechanical stability at ambient pressure, and the relative enthalpies were lower than those of most proposed III-nitride polymorphs. The mechanical properties reveal that Pmn21-AlN and Pmn21-GaN possess a high Vickers hardness of 16.3 GPa and 12.8 GPa. Pmn21-AlN, Pmn21-GaN and Pmn21-InN are all direct semiconductor materials within the HSE06 hybrid functional, and their calculated energy band gaps are 5.17 eV, 2.77 eV and 0.47 eV, respectively. The calculated direct energy band gaps and mechanical properties of AlN/GaN/InN in the Pmn21 phase reveal that these three polymorphs may possess great potential for industrial applications in the future.

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Section: Introductionmentioning

confidence: 99%

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

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“…The enthalpy of XN of the wurtzite structure is set to 0. Although the enthalpy of Pm−3n BN is larger than that of Pnma BN [16], it is lower than that of rocksalt-BN and NiAs-BN [19]. For AlN, the enthalpy of the Pm−3n phase (0.177 eV/molecule) is slightly greater than that of Pbca AlN (0.172 eV/molecule) [20], while it is smaller than that of Pnma AlN (0.231 eV/molecule) [16].…”

Section: Stabilitymentioning

confidence: 90%

“…Lately, a growing number of studies have been conducted in the field of novel semiconductor materials, such as III-V nitride compound [1][2][3][4][5][6][7][8][9], other III-V compound materials [13][14][15][16][17][18][19][20], carbon-based [14][15][16][17][18][19][20][21], and silicon-based [22][23][24][25][26][27][28]. The structural properties, electronic properties, mechanical attributes, and stableness of the BN polymorph in the Pnma structure were investigated, utilizing first-principles calculations by the Cambridge Serial Total Energy Package (CASTEP) plane-wave code, which was studied by Ma et al [1].…”

Section: Introductionmentioning

confidence: 99%

Physical Properties of XN (X = B, Al, Ga, In) in the Pm−3n phase: First-Principles Calculations

et al. 2020

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Three direct semiconductor materials and one indirect semiconductor material, Pm−3n XN (X = B, Al, Ga, In), are investigated in our work, employing density functional theory (DFT), where the structural properties, stability, elastic properties, elastic anisotropy properties and electronic properties are included. The shear modulus G and bulk modulus B of Pm−3n BN are 290 GPa and 244 GPa, respectively, which are slightly less than the values of B and G for c-BN and Pnma BN, while they are larger than those of C64 in the I41/amd phase. The shear modulus of Pm−3n BN is the greatest, and the shear modulus of C64 in the I41/amd phase is the smallest. The Debye temperatures of BN, AlN, GaN and InN are 1571, 793, 515 and 242 K, respectively, using the elastic modulus formula. AlN has the largest anisotropy in the Young’s modulus, shear modulus, and Poisson‘s ratio; BN has the smallest elastic anisotropy in G; and InN has the smallest elastic anisotropy in the Poisson’s ratio. Pm−3n BN, AlN, GaN and InN have the smallest elastic anisotropy along the (111) direction, and the elastic anisotropy of the E in the (100) (010) (001) planes and in the (011) (101) (110) planes is the same. The shear modulus and Poisson’s ratio of BN, AlN, GaN and InN in the Pm−3n phase in the (001), (010), (100), (111), (101), (110), and (011) planes are the same. In addition, AlN, GaN and InN all have direct band-gaps and can be used as a semiconductor within the HSE06 hybrid functional.

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“…To date, rich and varied kinds of carbon allotropes have been theoretically predicted or experimentally synthesized, such as C 96 [18], carbon foam [19], P2/m C 54 [20], M-carbon [21], W-carbon [22], C 20 -T [23], T-carbon [24], supercubane [25], and other materials [26]. The database SACADA [27] contains about 500 examples up to May 2017.…”

Section: Introductionmentioning

confidence: 99%

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

et al. 2020

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A metastable sp3-bonded carbon allotrope, Penta-C20, consisting entirely of carbon pentagons linked through bridge-like bonds, was proposed and studied in this work for the first time. Its structure, stability, and electronic and mechanical properties were investigated based on first-principles calculations. Penta-C20 is thermodynamically and mechanically stable, with equilibrium total energy of 0.718 and 0.184 eV/atom lower than those of the synthesized T-carbon and supercubane, respectively. Penta-C20 can also maintain dynamic stability under a high pressure of 100 GPa. Ab initio molecular dynamics (AIMD) simulations indicates that this new carbon allotrope can maintain thermal stability at 800 K. Its Young’s modulus exhibits mechanical anisotropy. The calculated ideal tensile and shear strengths confirmed that Penta-C20 is a superhard material with a promising application prospect. Furthermore, Penta-C20 is a direct band gap carbon based semiconducting material with band gap of 2.89 eV.

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Five carbon allotropes from Squaroglitter structures

Cited by 51 publications

References 60 publications

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

Physical Properties of XN (X = B, Al, Ga, In) in the Pm−3n phase: First-Principles Calculations

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

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