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Electronic, elastic properties and hardness of the novel tetragonal silicon

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Abstract

Silicon is an important material for technical applications. Recently, a long-puzzling metastable phase of silicon (T12-Si) has been theoretically identified. In this work, we used first-principles calculations to study the electronic and elastic properties and the hardness of this new silicon allotrope to enrich the relevant information. These properties of cubic Si (c-Si) were also calculated for comparison. The results show that the T12-Si is mechanically anisotropic and has a lower bulk modulus and shear modulus than c-Si. Its theoretical hardness is 10.3 GPa, smaller than the value of 13.5 GPa for c-Si. Analyses of the electronic properties reveal that T12-Si is an indirect band gap crystal with a gap value of 0.69 eV, making it a promising semiconductor for future technical applications and that covalent sp 3-hybridization is the main interaction in this crystal. The reason the calculated hardnesses of c-Si and T12-Si are rather small compared to that of diamond is also discussed.

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  1. School of Physics and Engineering, Henan University of Science and Technology, Luoyang, 471023, China

    Xi-Ping Hao & Hong-Ling Cui

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  1. Xi-Ping Hao
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  2. Hong-Ling Cui
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Correspondence to Hong-Ling Cui.

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Hao, XP., Cui, HL. Electronic, elastic properties and hardness of the novel tetragonal silicon. Journal of the Korean Physical Society 65, 45–51 (2014). https://doi.org/10.3938/jkps.65.45

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