Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer

First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structure, phonon spectrum, lattice thermal conductivity, electronic transport property, Seebeck coefficient, and figure of merit of square/octagon (s/o)-bismuth monolayer. Calculations reveal that the thermoelectric properties of s/o-bismuth monolayer are better than that of β-bismuth monolayer, which should be mainly due to the low lattice thermal conductivity and weakened coupling of electrons and phonons. It is also found that the phonon frequency and group velocity could play dominant roles in determining the magnitude of the lattice thermal conductivity of s/o-bismuth monolayer. Furthermore, the Seebeck coefficient and figure of merit of s/o-bismuth monolayer are higher than those of β-bismuth monolayer. The derived results are in good agreement with other theoretical results in the literature, and could provide a deep understanding of thermoelectric properties of the bismuth monolayer materials.