Thermoelectric characteristics of X[Formula: see text] YH[Formula: see text] monolayers (X=Si, Ge; Y=P, As, Sb, Bi): a first-principles study

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[Formula: see text] YH[Formula: see text] 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[Formula: see text]K[Formula: see text] at room temperature, which are correlated with the atomic masses of primitive cells. Ge[Formula: see text] PH[Formula: see text] and Si[Formula: see text] SbH[Formula: see text] possess the highest mobilities for hole (1894 cm[Formula: see text] V[Formula: see text]s[Formula: see text]) and electron (1629 cm[Formula: see text] V[Formula: see text]s[Formula: see text]), respectively. Si[Formula: see text] BiH[Formula: see text] shows the largest room-temperature figure of merit, [Formula: see text] in the n-type doping ( [Formula: see text] cm[Formula: see text]), which is predicted to reach 3.49 at 800 K. Additionally, Si[Formula: see text] SbH[Formula: see text] and Si[Formula: see text] AsH[Formula: see text] 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[Formula: see text] Te[Formula: see text] and stimulate experimental efforts for novel syntheses and applications.