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Tensile strain effects on electronic and optical properties of functionalized diamondene-like Si4

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Abstract

Using first-principles calculations, we systematically investigate the structures and properties of diamondene-like silicon monolayer (Si4). The Si4 is verified to be dynamically stable by its phonon dispersion spectrum and has a metal characteristics. Once hydrogenating and fluorinating the Si4, moderate indirect bandgaps are obtained in the hydride (Si4H2) and fluoride (Si4F2). Also, the bandgaps of the Si4H2 and Si4F2 can be tuned over a large range via the in-plane tensile strains, even with an indirect-to-direct bandgap transition at a small strain. Besides, the increasing tensile strain can enhance the light-harvesting ability of the Si4H2 and Si4F2 for the near-infrared and visible lights. The exciton binding energy can be significantly reduced with an increased tensile strain, being helpful for the separation of photogenerated electron–hole pairs. These findings extend the applications of the Si4 in optoelectronic devices.

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Diamondene-like silicon monolayer (Si4) and its hydride (Si4H2) and fluoride (Si4F2)

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Acknowledgements

This study was funded by Jiangsu University of Science and Technology (No. 1052931610). I thank Dr. Minglei Sun (King Abdullah University of Science and Technology) for providing my help.

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  1. School of Science, Jiangsu University of Science and Technology, Zhenjiang, 212001, China

    Huabing Shu

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Shu, H. Tensile strain effects on electronic and optical properties of functionalized diamondene-like Si4. J Mater Sci 56, 5684–5696 (2021). https://doi.org/10.1007/s10853-020-05622-2

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