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Strain-induced electronic, optical and thermoelectric properties of SiC-CrX2(X = S, Se) heterostructures

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Abstract

Combining DFT-based calculations with Boltzman transport formalism, thermoelectric transport properties of semiconducting two-dimensional SiC-CrS2 and SiC-CrSe2 van der Waal heterostructures are investigated in unstrained and strained conditions. We computed electronic, optical and thermoelectric properties of these heterostructures. We find that these heterostructures are direct band semiconductors having type-II band alignment in unstrained conditions. The transition from the direct to the indirect band is observed in SiC-CrSe2 with compressional strain. Switching from type-II to type-I band alignment is also observed under strained conditions in SiC-CrS2. For thermoelectric properties, we have calculated the Seebeck coefficient, electrical conductivity per relaxation time and power factor at 300 K. Analysis of the power factor revealed a preference for n-type doping under zero strain conditions, whereas changes in PF values induced by strain underscored the potential for tuning the thermoelectric performance of these heterostructures.

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Acknowledgements

Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2024R453), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Institute of Physics, Gomal University, Dera Ismail Khan, Khyber Pakhtunkhwa, 29220, Pakistan

    Fawad Khan & Naseem Fatima

  2. Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh, 11671, Saudi Arabia

    Sarah Abdullah Alsalhi

  3. Department of Chemistry, University of Malakand, Khyber Pakhtunkhwa, Pakistan

    Adnan Ali Khan

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Contributions

Fawad Khan: Software, Investigation, Writing – original draft. Naseem Fatima: Software, Investigation; Writing – original draft. Sarah Abdullah Alsalhi: Formal analysis, Reviewing and Editing. Adnan Ali Khan: Conceptualization, Validation, Reviewing, Supervision and Project administration.

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Correspondence to Sarah Abdullah Alsalhi or Adnan Ali Khan.

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Khan, F., Fatima, N., Alsalhi, S.A. et al. Strain-induced electronic, optical and thermoelectric properties of SiC-CrX2(X = S, Se) heterostructures. Appl. Phys. A 130, 421 (2024). https://doi.org/10.1007/s00339-024-07583-8

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