Intrinsic Thermal conductivities of monolayer transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te)

Scientific Reports - Tập 9 Số 1
Muhammad Zulfiqar1, Yinchang Zhao2, Geng Li1, ZhengCao Li3, Jun Ni4
1State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing, 100084, People’s Republic of China
2Department of Physics, Yantai University, Yantai 264005, People's Republic of China
3Department of Material Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China
4Collaborative Innovation Center of Quantum Matter, Beijing 100084, People׳s Republic of China

Tóm tắt

AbstractThe successful synthesis of the single to few layer transition metal dichalcogenides has opened a new era in the nanoelectronics. For their efficient implementations in the electronic devices while taking care of their overheating issues, the characterization of their thermal transport properties is extremely vital. So, we have systematically investigated the thermal transport properties of monolayer transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te) by combining the first-principles calculations with Boltzmann transport equation. We find that monolayer WTe2 possesses the lowest lattice thermal conductivity κL (33:66 Wm−1K−1 at 300 K) among these six semiconducting materials, in contrast to the highest κL (113:97 Wm−1K−1 at 300 K) of WS2 among them. Further analyses reveal that the higher (lower) anharmonic and isotopic scatterings together with the lower (higher) phonon group velocities lead to the lowest (highest) value of κL in WTe2 (WS2) monolayer. In addition, we have also calculated the cumulative thermal conductivity κC as a function of mean free path, which indicates that the nanostructures with the length of about 400 nm would reduce κL drastically. These results offer important understanding from thermal conductivity point of view to design the 2D transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te) electronics.

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