Topological semimetals (TSMs) have attracted much attention due to their exotic physical properties and great application potential. Silicon-based TSMs are of particularly importance because of their abundance, nontoxicity, and natural compatibility with the current semiconductor industry. In this work, an ideal low-energy topological nodal-line semimetal (TNLSM) silicon (I4/mcm-Si 48 ) with a clean band crossing at the Fermi level is screened from thousands of silicon allotropes by general and transferable tight-binding and DFT calculations. The results of formation energy, phonon dispersion, ab initio molecular dynamics, and elastic constants show that I4/ mcm-Si 48 possesses good stability and is more stable than several synthesized silicon structures. Furthermore, I4/ mcm-Si 48 exhibits exotic photoelectric properties, and the Dirac fermions with high Fermi velocity (3.4−4.36 × 10 5 m/s) can be excited by low-energy photons. Our study provides a promising topological nodal-line semimetal for fundamental research and potential applications in semiconductor-compatible high-speed photoelectric devices.

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Topological semimetals (TSMs) have attracted numerous attention due to their exotic physical properties and great application potentials. Silicon-based TMSs are of particularly importance because of their high abundance, nontoxicity and natural compatibility with current semiconductor industry. In this work, an ideal low-energy topological nodal-line semimetal (TNLSM) silicon (I4/mcm-Si48) with a clean band crossing at Fermi level is screened from thousands of silicon allotropes by the transferable tight-binding and DFT-HSE calculations. The results of formation energy, phonon dispersion, ab initio molecular dynamics and elastic constants show that I4/mcm-Si48 possesses good stability and is more stable than several synthetized silicon structures. By analyzing the symmetry, it reveals that the topological nodal-line of I4/mcm-Si48 is protected by mirror symmetry and inversion, time-reversal and SU(2) spin-rotation symmetries, and the nearly flat drumhead-like surface spectrum is observed. Furthermore, I4/mcm-Si48 exhibits exotic photoelectric properties and the Dirac fermions with high Fermi velocity (3.4∼4.36×10 5 m/s) can be excited by low energy photons. Our study provides a promising topological nodal-line semimetal for fundamental research and potential practical applications in semiconductor-compatible high-speed photoelectric devices.