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In this paper, the electrical transport, thermal transport, andthermoelectric properties of three new Janus STe$_{2}$, SeTe$_{2}$, andSe$_{2}$Te monolayers are systematically studied by first-principlescalculations, as well as the comparative with available literature's resultsusing different methods. It is found that the Seebeck coefficient andconductivity have opposite dependence on temperature, and we illustrate thisphenomenon in detail. The decrease of the thermoelectric power factor (PF) withtemperature originates from the decrease in conductivity. To obtain accurateand convergent lattice thermal conductivity, the root mean square (RMS) iscalculated to obtain a reasonable cutoff radius for the calculation ofthird-order forces. Janus STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te monolayersexhibit ultra-low lattice thermal conductivity of 0.2, 0.133, and4.81$\times10^{-4}$ W/mK at 300 K, which result from the strong coupling effectbetween the acoustic mode and the low-frequency optical branch, low phonongroup velocity, small phonon lifetime, and large anharmonicity. Consequently,ultra-high $\textit{ZT}$ values of 2.11 (2.09), 3.28 (4.24), and 3.40 (6.51)for n-type(p-type) carrier doping of STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te areobtained, indicating that they are promising thermoelectric materials.

Ultra-low lattice thermal conductivity induces high-performance thermoelectricity in Janus group-VIA binary monolayers