Ima2 C32: An orthorhombic carbon allotrope with direct band gap

Fan, Qingyang; Zhao, Ruida; Jiang, Li; Zhang, Wei; Song, Yanxing; Yun, Sining

doi:10.1016/j.diamond.2021.108602

Cited by 9 publications

(8 citation statements)

References 60 publications

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“…Interestingly, poC 36 possesses 4 + 6 + 7 + 8 + 10 + 12 membered rings. One can easily separate poC 36 from Ima2 C 32 because later contains 5 + 6 + 7 + 8 + 9 + 10 rings [7]. Apart from that, present structure is distinctly different from theoretically proposed pure sp 3 hybridized 4 + 5 + 6 + 7 ring constructed M-carbon [14], W-carbon [15] and Bet-C4 [33].…”

Section: Methodscontrasting

confidence: 67%

“…Several attempts have been made to explain the feature of CCG, such as, diamond-graphite structure [14,17,34], n-diamond [35], i-carbon [36], bet-C4 [17], M-carbon [14], W-carbon [15], etc. Apart from that, a series of sp 2 -sp 3 hybridized carbon allotropes, like, H 18 carbon [37], m-C 8 , mC24, oC 48 [38], orth-C 10 , orth-C ′ 10 [39], oC 36 [40], Ima 2 C 32 [7] etc have been reported and studied. In spite of having these findings, the lowest-enthalpy structural pathway for the phase transition is not yet known [33].…”

Section: Introductionmentioning

confidence: 99%

“…Due to its diverse hybridization states, carbon allotropes have fascinating applications in various fields of science and technology including electronic devices, energy storage, alternative energy technology, multifunctional optoelectronic device, sensing, energy storage etc [1][2][3][4][5][6]. In last few decades, carbon has become a promising material to replace silicon in semiconductor-chip and related industries [7]. The two typical examples are the graphite and diamond.…”

Section: Introductionmentioning

confidence: 99%

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A superhard sp²–sp³ hybridized orthorhombic carbon allotrope with conductive property under extreme pressure

Mukherjee,

Shukla,

Tiwari

2024

Electron. Struct.

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Superhard materials with conductive properties are extremely important. They have potential applications in multifunctional devices under extreme natural conditions. Here we present a superhard and conductive sp$^{2}$-sp$^{3}$ mixed hybrid carbon allotropethrough Density functional theory calculations. The proposed carbon phase contains 36 atoms in an orthorhombic unit cell with\emph{Pmmm} symmetry. In present structure (namely poC$_{36}$), the sp$^{2}$ bonds are wrapped around inside the sp$^{3}$ bonded network. At 0 GPa it is dynamically stable and energetically more favourable than fullerene C$_{60}$, graphene, Orth-C$_{10}$, orth-C$^{`}_{10}$, oC$_{36}$, C$_{48}$, C20-sc, C21-sc, M-carbon, W-carbon etc. At 47.2 GPa pressure it's energy becomes lower than graphite. The Vickers hardness value is 76.32 GPa, which is higher than cubic boron nitride, the second hardest material. At 0 GPa it is an indirect band gap semi-conductor with band gap 0.08 eV. At around 11 GPa pressure, the valence band crosses the conduction band generating 1-D conductivity in poC$_{36}$. These, interesting features make poC$_{36}$ a useful material for mechanical tools and electronic devices. The Raman spectra exhibits a diamond-like band, alongside graphite-like G and D bands, all of which undergo rightward shifts with increasing pressure, indicating structural changes. X-ray diffraction at 0 GPa resembles diamond, but at 47 GPa, four peaks vanish while six new ones emerge, signifying significant structural alterations under high pressure.

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Section: Methodscontrasting

confidence: 67%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A superhard sp²–sp³ hybridized orthorhombic carbon allotrope with conductive property under extreme pressure

Mukherjee,

Shukla,

Tiwari

2024

Electron. Struct.

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“…The equations for calculating B V , B R , G V , and G R are as follows: modulus of Pm BN are larger than those of Pm-3n BN and Pnma BN. The Young's modulus and Poisson's ratio are given by E = 9BG/(3B + G) [57][58][59][60]. The distribution of the Young's modulus of these materials is the same as that of the bulk modulus and shear modulus, and the Young's modulus of Pm BN is slightly smaller than those of C14 carbon, c-BN, and Pbca BN, while larger than those of Pm-3n BN and Pnma BN.…”

Section: Resultsmentioning

confidence: 96%

A novel superhard boron nitride polymorph with monoclinic symmetry

Fan¹,

Li²,

Zhao³

et al. 2022

Commun. Theor. Phys.

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In this work, a new superhard material named Pm BN is proposed. The structural properties, stability, mechanical properties, mechanical anisotropy properties, and electronic properties of Pm BN are studied in this work. Pm BN is dynamically and mechanically stable, the relative enthalpy of Pm BN is greater than that of c-BN, and in this respect, and it is more favorable than that of T-B3N3, T-B7N7, tP24 BN, Imm2 BN, NiAs BN, and rocksalt BN. The Young’s modulus, bulk modulus, and shear modulus of Pm BN are 327 GPa, 331 GPa, and 738 GPa, respectively, and according to Chen’s model, Pm BN is a novel superhard material. Compared with its original structure, the mechanical anisotropy of Young's modulus of Pm BN is larger than that of C14 carbon. Finally, the calculations of the electronic energy band structure show that Pm BN is a semiconductor material with not only a wide band gap but also an indirect band gap.

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“…Among these thousands of carbon materials, there are metallic carbon phases, such as C14-diamond, c P-C24, P 4/ mmm C 96 , o P-C 16 , semiconducting carbon with a direct band gap (PBCF-graphene, TE-C36 carbon, C14 carbon), superhard carbon (C60 clathrate, O16 carbon, Pmma C 24 , M carbon). From the perspective of hybridization, there are the sp 3 hybrids J -carbon, D-carbon, and V -carbon and sp 2 + sp 3 hybrids C 10 , Ima 2 C 32 , and T-C 8 . Wang et al proposed the stable orthorhombic carbon allotrope o C24 carbon.…”

Section: Introductionmentioning

confidence: 99%

Four Carbon Allotropes Form COT Structures

Fan

Liu

Jiang

et al. 2022

ACS Appl. Electron. Mater.

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On the basis of first-principles calculations, four carbon allotropes that form COT structures, c-C 72 , t-C 80 , t-C 88 , and c-C 96 carbons, are identified in this work. The microstructures of these four carbon allotropes are highly similar, and all have a porous structure and a density lower than those of most of the reported carbon allotropes. The dynamic and mechanical stability of c-C 72 , t-C 80 , t-C 88 , and c-C 96 carbons have been certified by elastic parameters and phonon spectra. The total energy of c-C 72 carbon is only 0.163 eV/atom greater than that of diamond, and it is more energetically favorable in comparison to the previously predicted carbon structures (such as oP144, C 96 , C 5 , Pmmm C 18 , etc.) at zero pressure. The electronic band calculations suggest that c-C 72 carbon exhibits semiconductor character with an indirect band gap of 2.27 eV, while t-C 80 , t-C 88 , and c-C 96 carbons have metallic nature. Due to their lower energy and lighter weight, c-C 72 , t-C 80 , t-C 88 , and c-C 96 carbons may possess the possibility of being applied in hydrogen storage and electronics.

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Ima2 C32: An orthorhombic carbon allotrope with direct band gap

Cited by 9 publications

References 60 publications

A superhard sp²–sp³ hybridized orthorhombic carbon allotrope with conductive property under extreme pressure

A superhard sp²–sp³ hybridized orthorhombic carbon allotrope with conductive property under extreme pressure

A novel superhard boron nitride polymorph with monoclinic symmetry

Four Carbon Allotropes Form COT Structures

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Ima2 C32: An orthorhombic carbon allotrope with direct band gap

Cited by 9 publications

References 60 publications

A superhard sp2–sp3 hybridized orthorhombic carbon allotrope with conductive property under extreme pressure

A superhard sp2–sp3 hybridized orthorhombic carbon allotrope with conductive property under extreme pressure

A novel superhard boron nitride polymorph with monoclinic symmetry

Four Carbon Allotropes Form COT Structures

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A superhard sp²–sp³ hybridized orthorhombic carbon allotrope with conductive property under extreme pressure

A superhard sp²–sp³ hybridized orthorhombic carbon allotrope with conductive property under extreme pressure