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Lots of two-dimensional (2D) materials have been predicted theoretically, andfurther confirmed in experiment, which have wide applications in nanoscaleelectronic, optoelectronic and thermoelectric devices. Here, the thermoelectricproperties of ATeI (A=Sb and Bi) monolayers are systematically investigated,based on semiclassical Boltzmann transport theory. It is found that spin-orbitcoupling (SOC) has important effects on electronic transport coefficients inp-type doping, but neglectful influences on n-type ones. The room-temperaturesheet thermal conductance is 14.2 $\mathrm{W K^{-1}}$ for SbTeI and 12.6$\mathrm{W K^{-1}}$ for BiTeI, which are lower than one of most well-known 2Dmaterials, such as transition-metal dichalcogenide, group IV-VI, group-VA andgroup-IV monolayers. By analyzing group velocities and phonon lifetimes, thevery low sheet thermal conductance of ATeI (A=Sb and Bi) monolayers is mainlydue to small group velocities. It is found that the high-frequency opticalbranches contribute significantly to the total thermal conductivity, beingobviously different from usual picture with little contribution from opticalbranches. According to cumulative lattice thermal conductivity with respect tophonon mean free path (MFP), it is difficulty to further reduce lattice thermalconductivity by nanostructures. Finally, possible thermoelectric figure ofmerit $ZT$ of ATeI (A=Sb and Bi) monolayers are calculated. It is found thatthe p-type doping has more excellent thermoelectric properties than n-typedoping, and at room temperature, the peak $ZT$ can reach 1.11 for SbTeI and0.87 for BiTeI, respectively. These results make us believe that ATeI (A=Sb andBi) monolayers may be potential 2D thermoelectric materials, and can stimulatefurther experimental works to synthesize these monolayers.

Potential 2D thermoelectric materials ATeI (A=Sb and Bi) monolayers from a first-principles study