High thermoelectric performance of the distorted bismuth(110) layer

The thermoelectric properties of the 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 systems, which essentially stemmed from the weak scattering of electrons. Moreover, we demonstrate that the distorted Bi layer retains high ZT values in 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.