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Ever since global warming emerged as a serious issue, the development of promising thermoelectric materials has been one of the main hot topics of material science. In this work, we provide an in-depth understanding of the thermoelectric properties of X   $$_2$$  2 YH   $$_2$$  2 monolayers (X=Si, Ge; Y=P, As, Sb, Bi) using the density functional theory combined with the Boltzmann transport equation. The results indicate that the monolayers have very low lattice thermal conductivities in the range of 0.09−0.27 Wm   $$^{-1}$$  - 1 K   $$^{-1}$$  - 1 at room temperature, which are correlated with the atomic masses of primitive cells. Ge   $$_2$$  2 PH   $$_2$$  2 and Si   $$_2$$  2 SbH   $$_2$$  2 possess the highest mobilities for hole (1894 cm   $$^2$$  2 V   $$^{-1}$$  - 1 s   $$^{-1}$$  - 1 ) and electron (1629 cm   $$^2$$  2 V   $$^{-1}$$  - 1 s   $$^{-1}$$  - 1 ), respectively. Si   $$_2$$  2 BiH   $$_2$$  2 shows the largest room-temperature figure of merit,    $$ZT=2.85$$  Z T = 2.85 in the n-type doping (    $$\sim 3\times 10^{12}$$  ∼ 3 × 10 12  cm   $$^{-2}$$  - 2 ), which is predicted to reach 3.49 at 800 K. Additionally, Si   $$_2$$  2 SbH   $$_2$$  2 and Si   $$_2$$  2 AsH   $$_2$$  2 are found to have considerable  ZT  values above 2 at room temperature. Our findings suggest that the mentioned monolayers are more efficient than the traditional thermoelectric materials such as Bi   $$_2$$  2 Te   $$_3$$  3 and stimulate experimental efforts for novel syntheses and applications.

Thermoelectric characteristics of X$$_2$$YH$$_2$$ monolayers (X=Si, Ge; Y=P, As, Sb, Bi): a first-principles study