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Janus transition metal dichalcogenide monolayers, characterized by antisymmetric crystal structures and unique physical properties, show great potential applications in micro/nano-electronic devices and thermoelectrics. In this work, the strain-tuned phonon thermal transport and thermoelectric performance of six Janus transition metal dichalcogenide monolayers are systematically investigated by first-principles calculations. This study focuses on monolayers of PtSSe and PtTeSe with a 1T-phase crystal structure, as well as monolayers of MoSSe, MoTeSe, WSSe, and WTeSe with a 1H-phase crystal structure. For all these monolayers, first-principles calculations are performed using the open-source software Quantum ESPRESSO. The lattice thermal conductivity is obtained based on lattice dynamics and iterative solutions of the Boltzmann transport equation. The thermal conductivities of PtSSe, MoSSe, and WSSe monolayers are generally higher than those of PtTeSe, MoTeSe, and WTeSe. Acoustic phonons are responsible for the majority of thermal transport, contributing over 95%. Under unstrained conditions, monolayer PtSSe demonstrates a superior thermal conductivity of 104 W·m−1·K−1, making it advantageous for thermal management applications in electronic devices. Under tensile strain, the thermal conductivities of PtSSe, MoSSe, and WSSe monolayers exhibit a monotonic decrease trend; however, for PtTeSe, MoTeSe, and WTeSe monolayers, their thermal conductivities initially show an increase trend, followed by a subsequent decrease trend. Under a 10% tensile strain, the thermal conductivities of these six Janus monolayers all demonstrate a reduction exceeding 60%. Furthermore, this work provides a comprehensive analysis of the influences of strain on specific heat capacity, phonon group velocity, and phonon lifetime. The phonon mode-level analysis and cross-calculated thermal conductivity (with specific heat capacity, phonon group velocity, and phonon lifetime replaced by values under different strain conditions) reveal that phonon lifetime is the dominant factor governing thermal conductivity under strain. For electrical transport properties, calculations are performed using the Boltzmann transport equation based on deformation potential theory. At room temperature, the thermoelectric figure of merit (ZT) for PtTeSe is 0.91 without strain, which can be improved to 1.31 under 10% tensile strain. The ZT value reaches as high as 3.96 for p-type PtTeSe and 2.38 for n-type PtTeSe at 700 K, indicating that the PtTeSe monolayer is a highly promising thermoelectric material. Strain-induced enhancement in the thermoelectric performance of PtTeSe is facilitated by reducing lattice thermal conductivity and reconfigurating the band structure. This work demonstrates that strain engineering is an effective strategy for adjusting the thermal transport and thermoelectric properties of Janus transition metal dichalcogenide monolayers.
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Keywords:
- Janus transition metal dichalcogenides /
- thermoelectric /
- strain /
- first-principles
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图 1 晶体结构的俯视图和侧视图 (a) PtXY单分子层; (b) MoXY和WXY单分子层(X = S/Te, Y = Se)
Figure 1. Top view and side view of crystal structures: (a) PtXY monolayers; (b) MoXY and WXY monolayers (X = S/Te, Y = Se).
图 2 不同应变下 Janus TMDCs 单分子层的室温热导率
Figure 2. Thermal conductivity of Janus TMDCs monolayers under different strains at room temperature.
图 3 不同应变作用下Janus TMDCs单分子层的声子色散关系 (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe
Figure 3. Phonon dispersions of (a) PtSSe, (b) MoSSe, (c) WSSe, (d) PtTeSe, (e) MoTeSe, and (f) WTeSe monolayers under different strains.
图 4 不同应变作用下Janus TMDCs单分子层的体积比热容
Figure 4. Heat capacity of Janus TMDCs monolayers under different strains.
图 5 不同应变作用下Janus TMDCs单分子层的声子群速度 (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe
Figure 5. Phonon group velocity of Janus TMDCs monolayers under different strains: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.
图 6 不同应变作用下Janus TMDCs单分子层的声子寿命 (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe
Figure 6. Phonon lifetime of Janus TMDCs monolayers under different strains: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.
图 7 采用不同应变作用下的比热容、声子群速度和声子寿命交叉计算的Janus TMDCs单分子层热导率 (a) PtSSe, MoSSe和WSSe; (b) PtTeSe, MoTeSe和WTeSe
Figure 7. Cross-calculated thermal conductivity with heat capacity, phonon group velocity, and phonon lifetime replaced by values under different strains for Janus TMDCs monolayers: (a) PtSSe, MoSSe, and WSSe; (b) PtTeSe, MoTeSe, and WTeSe.
图 8 不同应变作用下Janus TMDCs单分子层的能带结构 (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe
Figure 8. Band structures of Janus TMDCs monolayers under different strains: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.
图 9 300 K下塞贝克系数随载流子浓度的变化 (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe
Figure 9. Seebeck coefficient as a function of carrier concentration at 300 K: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.
图 10 室温下电导率随载流子浓度的变化 (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe
Figure 10. Electrical conductivity as a function of carrier concentration at 300 K: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.
图 11 300 K下热电优值随载流子浓度的变化 (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe
Figure 11. ZT value as a function of carrier concentration at 300 K: (a) PtSSe; (b) MoSSe; (c) WSSe; (d) PtTeSe; (e) MoTeSe; (f) WTeSe.
图 12 热电优值随温度的变化 (a) p型热电; (b) n型热电
Figure 12. ZT value as a function of temperature: (a) p-type; (b) n-type.
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