  The thermoelectric properties of distorted bismuth (110) layer are
investigated using first-principles calculations combined with the Boltzmann
transport equation for both electrons and phonons. To accurately predict the
electronic and transport properties, the quasiparticle corrections with the GW
approximation of many-body effects have been explicitly included. It is found
that a maximum ZT value of 6.4 can be achieved for n-type system, which is
essentially stemmed from the weak scattering of electrons. Moreover, we
demonstrate that the distorted Bi layer remains high ZT values at relatively
broad regions of both temperature and carrier concentration. Our theoretical
work emphasizes that the deformation potential constant characterizing the
electron-phonon scattering strength is an important paradigm for searching high
thermoelectric performance materials.
