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Investigation of thermoelectric properties of cadmium selenide CdnSen (n= 7, 11, 13) molecular junctions: a DFT study

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Abstract

Context

The thermoelectric properties of cadmium selenide (CdnSen) molecular junctions (n = 7, 11, 13) were investigated before and after adding hydrogen atoms. The effects of hydrogen passivation on the transmission and thermopower curves were analyzed. CdSe-diamantane (Cd7Se7) and CdSe-tetramantane (Cd11Se11) junctions exhibited the best thermoelectric performance due to their low surface reconstruction energy, which is attributed to the number of dangling and unsaturated bonds. This study guides the design of new molecular junctions with desired thermoelectric properties.

Method

The electrical and thermal properties of cadmium selenide (CdnSen) molecular junctions (n = 7, 11, 13) were investigated using a ballistic quantum transport method based on the non-equilibrium Green’s function (NEGF) approach. Thermoelectric properties were calculated for the molecular junctions with different structures before and after hydrogen passivation. Density functional theory (DFT) calculations were performed at the B3LYP level with the 3-21G basis set for the Cd atoms and the 6-31G** basis set for the Se atoms. The SIESTA and GOLLUM codes were used to study the effect of changing the shape and size of each structure on its electrical and thermal characteristics.

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Data Availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

The authors regarded the University of Babylon for its support in achieving this work.

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Authors and Affiliations

  1. Department of Physics, College of Science, University of Babylon, Hilla, Iraq

    Hussein Hakim Abed, Mohsin K. Al-Khaykanee & Hayder M. Abduljalil

  2. Ministry of Science and Technology, Baghdad, Iraq

    Mudar Ahmed Abdulsattar

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  1. Hussein Hakim Abed
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  2. Mohsin K. Al-Khaykanee
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Hussein H. Abed and Mohsin K. Al-Khaykanee wrote the main text, and Hayder M. Abduljalil and Mudar A. Abdulsattar reviewed the manuscript.

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Correspondence to Hussein Hakim Abed or Mohsin K. Al-Khaykanee.

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Abed, H.H., Al-Khaykanee, M.K., Abduljalil, H.M. et al. Investigation of thermoelectric properties of cadmium selenide CdnSen (n= 7, 11, 13) molecular junctions: a DFT study. J Mol Model 30, 12 (2024). https://doi.org/10.1007/s00894-023-05805-z

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