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| Paper IPM / P / 17148 | ||||||||||||||||||||||||||
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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 X2YH2 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−1K−1 at room temperature, which are correlated with the atomic masses of primitive cells. Ge2PH2 and Si2SbH2 possess the highest mobilities for hole (1894 cm2V−1s−1) and electron (1629 cm2V−1s−1 ),
respectively. Si2BiH2 shows the largest room-temperature figure of merit, ZT = 2.85 in the n-type doping (∼ 3 × 1012 cm−2 ), which is predicted to reach 3.49 at 800 K. Additionally, Si2SbH2 and Si2AsH2 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 Bi2Te3
and stimulate experimental efforts for novel syntheses and applications.
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