First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure
Recently, the experimentally fabricated van der Waals bilayer heterostructure of WSe2/SnS2 was found to possess excellent electronic and optoelectronic applications in p-n diode, photodetector and transistor (Yang et al., Nat. Commun., 2017, 8, 1906; Zhou et al., Adv. Mater., 2018, 30, 1703286). How...
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Elsevier
2023-08-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723003996 |
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| author | Cong Wang Guoying Gao Hezhu Shao Ke Xu |
| author_facet | Cong Wang Guoying Gao Hezhu Shao Ke Xu |
| author_sort | Cong Wang |
| collection | DOAJ |
| description | Recently, the experimentally fabricated van der Waals bilayer heterostructure of WSe2/SnS2 was found to possess excellent electronic and optoelectronic applications in p-n diode, photodetector and transistor (Yang et al., Nat. Commun., 2017, 8, 1906; Zhou et al., Adv. Mater., 2018, 30, 1703286). However, the thermoelectric properties have not been studied. Here, using the first-principles calculations and Boltzmann transport theory, we present a study on the thermoelectric transport properties for the WSe2/SnS2 bilayer heterostructure. The results show that the n-type power factor of WSe2/SnS2 bilayer heterostructure is greatly improved compared to that of WSe2 monolayer. The calculated phonon relaxation time and three-phonon scattering phase space indicate that the low-frequency optical branches overlapping with the acoustic modes in WSe2/SnS2 bilayer heterostructure provides more scattering channels, resulting in a lower lattice thermal conductivity, 22.69 W m−1 K−1 at room temperature, which is smaller than that of monolayer WSe2. The optimized n-type thermoelectric ZT value at 800 K for WSe2/SnS2 can reach 1.16, which indicate the bilayer heterostructure WSe2/SnS2 is predicted to be promising for thermoelectric applications. |
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| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-12T17:41:38Z |
| publishDate | 2023-08-01 |
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| spelling | doaj.art-5edf4009e8e34aceb8e15db42e448b862023-08-04T05:46:58ZengElsevierResults in Physics2211-37972023-08-0151106606First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructureCong Wang0Guoying Gao1Hezhu Shao2Ke Xu3Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei Longzhong Laboratory, Hubei University of Arts and Science, Xiangyang 441053, China; School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China; Corresponding authors at: Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei Longzhong Laboratory, Hubei University of Arts and Science, Xiangyang 441053, PR China (C. Wang).School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China; Corresponding authors at: Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei Longzhong Laboratory, Hubei University of Arts and Science, Xiangyang 441053, PR China (C. Wang).College of Electrical and Electronic Engineering, Wenzhou University, Wenzhou 325035, ChinaHubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei Longzhong Laboratory, Hubei University of Arts and Science, Xiangyang 441053, ChinaRecently, the experimentally fabricated van der Waals bilayer heterostructure of WSe2/SnS2 was found to possess excellent electronic and optoelectronic applications in p-n diode, photodetector and transistor (Yang et al., Nat. Commun., 2017, 8, 1906; Zhou et al., Adv. Mater., 2018, 30, 1703286). However, the thermoelectric properties have not been studied. Here, using the first-principles calculations and Boltzmann transport theory, we present a study on the thermoelectric transport properties for the WSe2/SnS2 bilayer heterostructure. The results show that the n-type power factor of WSe2/SnS2 bilayer heterostructure is greatly improved compared to that of WSe2 monolayer. The calculated phonon relaxation time and three-phonon scattering phase space indicate that the low-frequency optical branches overlapping with the acoustic modes in WSe2/SnS2 bilayer heterostructure provides more scattering channels, resulting in a lower lattice thermal conductivity, 22.69 W m−1 K−1 at room temperature, which is smaller than that of monolayer WSe2. The optimized n-type thermoelectric ZT value at 800 K for WSe2/SnS2 can reach 1.16, which indicate the bilayer heterostructure WSe2/SnS2 is predicted to be promising for thermoelectric applications.http://www.sciencedirect.com/science/article/pii/S2211379723003996ThermoelectricFirst-principles calculationsWSe2/SnS2 heterostructure |
| spellingShingle | Cong Wang Guoying Gao Hezhu Shao Ke Xu First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure Results in Physics Thermoelectric First-principles calculations WSe2/SnS2 heterostructure |
| title | First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure |
| title_full | First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure |
| title_fullStr | First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure |
| title_full_unstemmed | First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure |
| title_short | First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure |
| title_sort | first principles calculations of thermoelectric transport properties in wse2 sns2 bilayer heterostructure |
| topic | Thermoelectric First-principles calculations WSe2/SnS2 heterostructure |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723003996 |
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