Thermoelectric performance of XI2 (X = Ge, Sn, Pb) bilayers

doi:10.1088/1674-1056/ac474c

中国物理B ›› 2022, Vol. 31 ›› Issue (4): 47201-047201.doi: 10.1088/1674-1056/ac474c

Thermoelectric performance of XI₂ (X = Ge, Sn, Pb) bilayers

Nan Lu(陆楠) and Jie Guan(管杰)^†

School of Physics, Southeast University, Nanjing 211189, China

收稿日期:2021-09-14 修回日期:2021-11-16 接受日期:2021-12-31 出版日期:2022-03-16 发布日期:2022-03-29
通讯作者: Jie Guan E-mail:guanjie@seu.edu.cn
基金资助:
Project supported by the Fundamental Research Fund for the Central Universities and the Zhongying Young Scholar Program of Southeast University. We thank the Big Data Computing Center of Southeast University for providing facility support for performing calculations presented in this manuscript.

Thermoelectric performance of XI₂ (X = Ge, Sn, Pb) bilayers

Nan Lu(陆楠) and Jie Guan(管杰)^†

School of Physics, Southeast University, Nanjing 211189, China

Received:2021-09-14 Revised:2021-11-16 Accepted:2021-12-31 Online:2022-03-16 Published:2022-03-29
Contact: Jie Guan E-mail:guanjie@seu.edu.cn
Supported by:
Project supported by the Fundamental Research Fund for the Central Universities and the Zhongying Young Scholar Program of Southeast University. We thank the Big Data Computing Center of Southeast University for providing facility support for performing calculations presented in this manuscript.

摘要/Abstract

摘要： We study the thermal and electronic transport properties as well as the thermoelectric (TE) performance of three two-dimensional (2D) XI₂ (X=Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI₂ monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1 W·m^{-1·K^-1-1.7 W}·m^{-1·K^-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the}XI₂ bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction-dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI₂, which provides the tunability on their TE characteristics.

关键词: 2D group-IV diiodide, thermoelectric materials, bilayers

Abstract: We study the thermal and electronic transport properties as well as the thermoelectric (TE) performance of three two-dimensional (2D) XI₂ (X=Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI₂ monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1 W·m^{-1·K^-1-1.7 W}·m^{-1·K^-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the}XI₂ bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction-dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI₂, which provides the tunability on their TE characteristics.

Key words: 2D group-IV diiodide, thermoelectric materials, bilayers

中图分类号: (Electrical and thermal conduction in crystalline metals and alloys)

72.15.Eb

72.15.Jf (Thermoelectric and thermomagnetic effects) 72.20.-i (Conductivity phenomena in semiconductors and insulators) 73.63.-b (Electronic transport in nanoscale materials and structures)

Nan Lu(陆楠) and Jie Guan(管杰). Thermoelectric performance of XI₂ (X = Ge, Sn, Pb) bilayers[J]. 中国物理B, 2022, 31(4): 47201-047201.

Nan Lu(陆楠) and Jie Guan(管杰). Thermoelectric performance of XI₂ (X = Ge, Sn, Pb) bilayers[J]. Chin. Phys. B, 2022, 31(4): 47201-047201.

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Thermoelectric performance of XI₂ (X = Ge, Sn, Pb) bilayers

Thermoelectric performance of XI₂ (X = Ge, Sn, Pb) bilayers

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