Penta-silicon carbide: A theoretical investigation

Two newly designed penta-silicon carbides, namely p-SiC(10 )and p-Si4C7, are proposed in this work with the aid of density functional theory (DFT) simulations. Their structural stabilities are verified from energetic, lattice dynamic, and mechanical aspects. These systems possess low mass densities owing to the big interior spaces inherited from the host (i.e., pentadiamond), and relatively high mechanical strengths. The substitutions of the sp(3) carbon atoms by silicon in pentadiamond results in the narrowing of the energy band gaps from 3.78 eV to 3.18 eV and 2.81 eV in p-SiC10 and p-Si4C7 lattices at HSE06 level, respectively. Moreover, the band gap changes from indirect in pentadiamond into quasi-direct in p-SiC10. These advantages make p-SiC(10 )and p-Si4C7 materials be promising candidates in semiconductor industry and aerospace field.

Automated summary

This study proposes two newly designed penta-silicon carbides, p-SiC(10) and p-Si4C7, through density functional theory simulations. These materials have low mass densities, high mechanical strengths, and narrowed energy band gaps, making them promising candidates for the semiconductor industry and aerospace field.