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- W3132893762 abstract "Abstract Transition metal disulfides (TMDCs) have attracted extensive attention in recent years for their novel physical and chemical properties. Based on the first-principles calculations together with semi-classical Boltzmann transport theory, we explored the electronic structures and transport properties of van der Waals WSe 2 /WTe 2 heterostructure. WSe 2 /WTe 2 heterostructure has distinctive hexagon structure and isotropic thermal transport properties. To prove the accuracy of band structure, both Perdew–Burke–Eruzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE06) have been used to calculate the band structures. We simulated the band structures under uniaxial and biaxial strains from −8% to +8% and found that all band gaps calculated by HSE06 are larger than results calculated by PBE. More importantly, it was found that when the biaxial strain reaches ±8%, it undergone semiconductor to metal and the dynamic stabilities of WSe 2 /WTe 2 heterostructure have been predicted at the same time. We calculated the mobilities of electrons and holes and found that the mobility of holes is larger than that of electrons. The obtained lattice thermal conductivity (LTC) of WSe 2 /WTe 2 heterostructure at room temperature (70.694 W/mK) is significantly higher than other transition metal tellurium and transition metal selenium, such as PdSe 2 (2.91 W/mK) and PdTe 2 (1.42 W/mK) monolayers. Our works further enrich studies on the strain dependence of electronic structures and predicted high LTC of WSe 2 /WTe 2 heterostructure, which provide the theoretical basis for experiments in the future." @default.
- W3132893762 created "2021-03-01" @default.
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- W3132893762 date "2021-02-22" @default.
- W3132893762 modified "2023-10-13" @default.
- W3132893762 title "First-principles study on band gaps and transport properties of van der Waals WSe<sub>2</sub>/WTe<sub>2</sub> heterostructure" @default.
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- W3132893762 doi "https://doi.org/10.1515/zna-2020-0307" @default.
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