Abstract
Using first-principle calculations, mechanical properties, electronic structure, and Raman spectra of LiB6Si structure were investigated. The band structures calculated by GGA-PBE and HSE06 methods reveal that LiB6Si is an indirect band gap semiconductor. The band gap estimated by HSE06 method is about 2.24 eV, which is in good agreement with that of experimental value 2.27 eV. The calculated tensile stress-strain curves of LiB6Si reveal that [010] direction is the cleavage direction under tensile strains. The calculated Raman spectra of LiB6Si are also in good agreement with that of measured. The position of the band gap may provide a basis for further photocatalysis research on LiB6Si.
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