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In analogy to transition-metal dichalcogenide (TMD) monolayers, which havewide applications in photoelectricity, piezoelectricity and thermoelectricity,Janus MoSSe monolayer has been successfully synthesized by substituting the topSe atomic layer in $\mathrm{MoSe_2}$ by S atoms. In this work, Janus monolayerZrSSe is proposed by ab initio calculations. For the electron part, thegeneralized gradient approximation (GGA) plus spin-orbit coupling (SOC) is usedas exchange-correlation potential, while GGA for lattice part. Calculatedresults show that the ZrSSe monolayer is dynamically and mechanically stable,which exhibits mechanical flexibility due to small Young's modulus. It is foundthat ZrSSe monolayer is an indirect-gap semiconductors with band gap of 0.60eV. The electronic and phonon transports of ZrSSe monolayer are investigated bysemiclassical Boltzmann transport theory. In n-type doping, the $ZT_e$ betweenZrSSe and $\mathrm{ZrS_2}$ monolayers is almost the same due to similaroutlines of conduction bands. The p-type $ZT_e$ of ZrSSe monolayer is lowerthan that of $\mathrm{ZrS_2}$ monolayer, which is due to larger spin-orbitsplitting for ZrSSe than $\mathrm{ZrS_2}$ monolayer. The room-temperature sheetthermal conductance is 33.6 $\mathrm{W K^{-1}}$ for ZrSSe monolayer, which islower than 47.8 $\mathrm{W K^{-1}}$ of $\mathrm{ZrS_2}$ monolayer. Compared to$\mathrm{ZrS_2}$ monolayer, the low sheet thermal conductance of ZrSSemonolayer is mainly due to small group velocities and short phonon lifetimes ofZA mode. Considering their $ZT_e$ and lattice thermal conductivities, the ZrSSemonolayer may have better n-type thermoelectric performance than$\mathrm{ZrS_2}$ monolayer. These results can stimulate further experimentalworks to synthesize ZrSSe monolayer.

Predicted Janus monolayer ZrSSe with enhanced n-type thermoelectric properties compared with monolayer $\mathrm{ZrS_2}$