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arXiv · 2202.10604

I4/mcm-Si$_{48}$: An Ideal Topological Nodal-Line Semimetal

Laiyuan Su·Shifang Li·Jin Li·Chaoyu He·Xu-Tao Zeng·Xian-Lei Sheng·Tao Ouyang·Chunxiao Zhang·Chao Tangand Jianxin Zhong
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Abstract

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-Si$_{48}$) 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$\sim$4.36$\times$10$^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.

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Laiyuan Su, Shifang Li, Jin Li, Chaoyu He, Xu-Tao Zeng, Xian-Lei Sheng, Tao Ouyang, Chunxiao Zhang, Chao Tangand Jianxin Zhong. 2022-02-22. I4/mcm-Si$_{48}$: An Ideal Topological Nodal-Line Semimetal. https://arxiv.org/abs/2202.10604

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