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Chin. Phys. B, 2022, Vol. 31(4): 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
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.
Keywords:  2D group-IV diiodide      thermoelectric materials      bilayers  
Received:  14 September 2021      Revised:  16 November 2021      Accepted manuscript online:  31 December 2021
PACS:  72.15.Eb (Electrical and thermal conduction in crystalline metals and alloys)  
  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)  
Fund: 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.
Corresponding Authors:  Jie Guan     E-mail:

Cite this article: 

Nan Lu(陆楠) and Jie Guan(管杰) Thermoelectric performance of XI2 (X = Ge, Sn, Pb) bilayers 2022 Chin. Phys. B 31 047201

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