An orthorhombic carbon allotrope with a quasi-direct band gap and superhard

Ming, Xing; Li, Xiaozhen

doi:10.1016/j.diamond.2022.109592

Cited by 19 publications

(1 citation statement)

References 68 publications

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“…Since the continuous progress of the new energy industry, solar energy, with great potential for development, has been widely discussed [1]. Due to the rapid development of computational materials science, many related materials such as carbon, silicon, germanium, and some metal alloys have been explored [2][3][4][5][6]. For decades, silicon-based photovoltaic devices dominated the solar cell industry due to their great stability, environmentally friendliness, superior efficiency of photoelectric conversion, and technical advantages.…”

Section: Introductionmentioning

confidence: 99%

Effect of Vacancy on Physical Properties of Cmcm Si₂₄

Jia,

Fan,

Hao

et al. 2024

Acta Phys. Pol. A

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Researchers recently synthesized a new orthorhombic allotrope of silicon, namely Cmcm Si24. This work studied the effect of one vacancy for Cmcm Si24 on structural, electronic, and mechanical anisotropy properties by the first principle calculation. The lattice parameters of Cmcm Si24:V are the same as Cmcm Si24, but the density of Cmcm Si24:V is larger than that of Cmcm Si24. Moreover, the values of elastic moduli for Cmcm Si24:V are smaller than for Cmcm Si24. The Cmcm Si24:V has mechanical stability and anisotropy and has lower formation energy than diamond-Si. The analysis of the band structures shows that Cmcm Si24 is an indirect band gap material, and the value of the band gap is 1.08 eV. In particular, electronic band structures of Cmcm Si24:V exhibit metallic characteristics. Furthermore, the electron localization function indicated strong covalent silicon-silicon bonds in Cmcm Si24 and Cmcm Si24:V. In addition, the effective mass of electrons and holes of Cmcm Si24 is smaller than that of diamond-Si along the a direction, and larger than that along the b and c directions. Finally, the X-ray diffraction patterns for Cmcm Si24 and Cmcm Si24:V are very close after 13.84 • . topics: silicon allotropes, crystal-structure prediction, first-principles method, X-ray diffraction (XRD)

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