Orthorhombic carbon oC48: A new superhard carbon allotrope

Wei, Qun; Yang, Xianfeng; Wei, Bing; Hu, Meilong; Tong, Wen; Yang, Ruike; Yan, Haiyan; Zhu, Xuanmin; Yao, Ronghui

doi:10.1016/j.ssc.2020.113994

Cited by 13 publications

(6 citation statements)

References 41 publications

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“…The elastic constants of the I4/mmm-Si and c-Si are also listed in Table 1 for comparison. At 0 GPa, the elastic constants of the orthorhombic symmetry crystal should obey the generalized Born mechanical stability criterion as follows: [26,27] From Table 1, it can be seen that the elastic constants under ambient pressure satisfy the Born mechanical stability criterion. In other words, the new o-Si32 structure is mechanically stable.…”

Section: Resultsmentioning

confidence: 99%

A new direct band gap silicon allotrope o-Si32

Yang¹,

Wei²,

Hu³

et al. 2022

Chinese Phys. B

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Silicon is a preferred material in solar cells, and most of silicon allotropes have an indirect band gap. Therefore, it is important to find new direct band gap silicon. In the present work, a new direct band gap silicon allotrope of o-Si32 is discovered. The elastic constants, elastic anisotropy, phonon spectra, and electronic structure of o-Si32 are obtained using first-principles calculations. The results show that o-Si32 is mechanically and dynamically stable and is a direct semiconductor material with a band gap of 1.261 eV.

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Section: Resultsmentioning

confidence: 99%

A new direct band gap silicon allotrope o-Si32

Yang¹,

Wei²,

Hu³

et al. 2022

Chinese Phys. B

Self Cite

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“…Additionally, the similarity-based match is performed for a set of crystalline allotropes from the literature − (Figure S7). The pbz/cF288 training allotrope consisting of acetylenes and 6-rings matches the three graphdiyne ( GDY-1 , GDY-2 , and GDY-3 ) crystal structures reported by Matsuoka et al 13 4 6 T10 of the training set and oC14 predicted by Yang et al are determined to be similar, both being tubulanes containing 4-, 6-, and 8-tubes.…”

Section: Results and Discussionmentioning

confidence: 99%

“…The tP20 in the form of an octahedral tube array, predicted by Fan et al, is found to be structurally similar to 3 3 .4 3 T28 . For other external allotropes, such as tP16 , penta-C20 , o-C240 , oC240 , and oC48 , their best-matched counterparts in the training set are also given in Figure S7.…”

Section: Results and Discussionmentioning

confidence: 99%

Quantifying Atomistic Similarity of Carbon Allotropes for Structural Comparison and Classification

Chen

Song

Lau

2021

Crystal Growth & Design

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The expedited discovery of carbon allotropes and the rising attention to novel amorphous carbonaceous solids urge innovations in their effective classification with reference to their structural traits. The present report proposes a new in silico similarity-quantification scheme of carbon allotropes that reflects the exact atomic coordinates via reduction and clustering techniques. It allows for the evaluation of pairwise structural relevance and the fine-grained classification of known carbon allotropes. In practice, 511 known crystalline carbon allotropes are adopted to construct an exemplary training set of the proposed method. Evidently, the resultant taxonomic trees adequately separate structural motifs and group structurally alike allotropes into coherent taxa. In addition, examples are shown to support that mapping external allotropes, both crystalline and amorphous in nature, to their structurally alike counterparts in the training set is effective in revealing structural characteristics of external allotropes.

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“…For the time being, there are two main methods used to find new carbon allotropes. One is to predict new structures based on algorithms, among which the main algorithms are Particle Swarm Optimization (CALYPSO) [13,17,20,25], Genetic Algorithm (GA) [64], Universal Structure Predictor Evolutionary Xtallography (USPEX) [65], Ab Initio Random Structure Searching (AIRSS) [66] and the multiobjective inverse band structure design method [45]. CALYPSO, is a code designed by Prof. Yanming Ma Group in Jilin University to search for stable or transferable crystal structures using only the chemical composition of a given compound at a given pressure.…”

Section: Theoretical Prediction Of the New Carbon Allotropesmentioning

confidence: 99%

Carbon materials: structures, properties, synthesis and applications

Jiang¹,

Yin²,

Qin³

2023

Manufacturing Rev.

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As one of the most versatile elements, carbon materials occupy the most plentiful allotropies composed of pure or mixed hybridization orbitals of sp1/sp2/sp3. The design and synthesis of new carbon materials may be stimulated based on a deeper understanding of underlying structures and related properties. In this review, the initial early discoveries of carbon materials are examined based on their hybridization of orbitals. According to the type of hybridization, the discovered carbon materials are firstly classified and introduced in detail based on their crystal structures. Secondly, its physical and chemical properties, mainly including mechanical properties, optical properties and electronic properties, are reviewed. Thirdly, the existing methods of predicting carbon structure and synthesizing carbon materials are classified and summarized, and some typical carbon materials predicted or prepared are discussed respectively. Then, the main applications of newly synthesized carbon materials in the last two decades are classified and summarized, and the microstructure is linked with the macro properties and specific applications. Finally, the future research opportunities for carbon materials and their potential applications are prospected from the aspects of the gap between theoretical prediction and preparation, the current research hotspot of carbon materials and the incomplete application of carbon materials. It is the authors' intention for this review paper to serve not only as a valuable reference for research into carbon materials and related composites, but also as a guidance for novel materials design at the atomic level.

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Orthorhombic carbon oC48: A new superhard carbon allotrope

Cited by 13 publications

References 41 publications

A new direct band gap silicon allotrope o-Si32

A new direct band gap silicon allotrope o-Si32

Quantifying Atomistic Similarity of Carbon Allotropes for Structural Comparison and Classification

Carbon materials: structures, properties, synthesis and applications

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