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A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

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Abstract

The geometries and electronic properties of (SiB)2n (n = 6–27, 30) clusters are systematically investigated based on the gradient corrected Perdew–Burke–Ernzerhof exchange–correlation functional. In particular, the (SiB)36 cage is identified as the most stable nanocluster and (SiB)2n (n = 6–27, 30) nanocages prefer to have sphere-like geometries. By increasing the (SiB)2n (n = 6–27, 30) nanocage size, the calculated energy gaps of (SiB)2n (n = 6–27, 30) nanocages generally decrease and absorption wavelengths of the spectra of (SiB)2n (n = 6–27, 30) nanoclusters are elongated. The varied size of the nanoclusters leads to a quantum confinement effect indirectly. Interestingly, the nanosized (SiB)30–60 cages exhibit a stronger capacity for solar energy absorption or conversion due to both narrow HOMO–LUMO energy gaps and a large DOS near LUMO and HOMO levels. Finally, electronic charges transferred from silicon atoms to their surrounding boron atoms in (SiB)2n (n = 6–27, 30) contribute to the metallic characteristic and B–Si ionic bonds, and eventually enhance the stabilities of the nanocages.

Graphical abstract: A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

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Publication details

The article was received on 04 Sep 2019, accepted on 23 Oct 2019 and first published on 23 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP04900B
Phys. Chem. Chem. Phys., 2019, Advance Article

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    A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

    R. Zhao, Z. Lu, R. Chen and J. Han, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04900B

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