The impact of intrinsic point defects on the electronic structure and optical properties of silicon

Ye Zhang; Shangting Jiang; Changchang Chen; Ye Li; Xinlin Wang

doi:10.1117/12.3033890

5 July 2024 The impact of intrinsic point defects on the electronic structure and optical properties of silicon

Ye Zhang, Shangting Jiang, Changchang Chen, Ye Li, Xinlin Wang

Proceedings Volume 13183, International Conference on Optoelectronic Information and Functional Materials (OIFM 2024); 131830N (2024) https://doi.org/10.1117/12.3033890
Event: The 3rd International Conference on Optoelectronic Information and Functional Materials (OIFM 2024), 2024, Wuhan, China

Abstract

Using first-principles calculations, we investigated the formation energies of intrinsic point defects (V_Si and Si_int) in silicon crystals and the effects of defects on the electronic structure and optical properties. The results indicate that V_Si is more likely to form compared to Si_int. Both defects induce metallic behavior in silicon, with Si_int exhibiting stronger metallic properties. The impurity levels near the Fermi level are primarily contributed by Si 3p orbitals, revealing further control over the electronic behavior of silicon by defects. In terms of optical properties, both V_Si and Si_int significantly increase the dielectric function, optical absorption coefficient, and refractive index in the low-energy region, with Si_int exhibiting a greater increase than V_Si. However, in the intermediate energy region, both V_Si and Si_int reduce these properties. Additionally, VSi and Siint expand the optical response range of silicon, enhancing its absorption capabilities for infrared and visible light.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

Citation Download Citation

Ye Zhang, Shangting Jiang, Changchang Chen, Ye Li, and Xinlin Wang "The impact of intrinsic point defects on the electronic structure and optical properties of silicon", Proc. SPIE 13183, International Conference on Optoelectronic Information and Functional Materials (OIFM 2024), 131830N (5 July 2024); https://doi.org/10.1117/12.3033890

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KEYWORDS

Silicon

Optical properties

Dielectrics

Crystals

Chemical species

Absorption

Refractive index

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