LiB6Si: An indirect band gap semiconductor

Highlights: • LiB₆Si is an indirect band gap semiconductor by our calculations. • The estimated band gap 2.24 eV of LiB₆Si agrees well with that of measured 2.27 eV. • The [010] direction of LiB₆Si is the cleavage directions under tensile strains. • The calculated Raman spectra of LiB₆Si agree well with that of measured. -- 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.