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Study of optoelectronic and thermoelectric spectra of Tl(Nd/Gd)S2

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Abstract

Present research work is devoted to the study of optoelectronic spectra and thermoelectric properties of thallium-based neodymium and gadolinium sulphides (viz. TlNdS2 and TlGdS2) using FP-LAWP method within DFT and semi-classical Boltzmann theory. Band structure calculations show that both the compounds are indirect bandgap semiconductors with wide bandgap ~ 1.61 eV for TlNdS2 and 1.47 eV for TlGdS2 under TB-mBJ approximation. The appearance of most prominent peak of real dielectric constant at photon energy, E ~ 5.0 eV and ~ 4.0 eV for TlNdS2 and TlGdS2 respectively in ultraviolet UV regime, indicates high optical response of the materials towards dielectric polarization for (UV) radiation. The high peak of refractive index at ~ 5.0 eV indicate that both the compounds act as optically denser medium and they are more photon absorbent for ultraviolet (UV) light. Refractive index data satisfy the Penn formula for real part of dielectric function that legalizes our optical calculations. The maximum value of reflection coefficient (~ 45–60%) has been found in UV regime and the observed threshold energies are ~ 1.61 eV and 1.47 eV for TlNdS2 and TlGdS2, respectively. The thermoelectric (TE) properties show that both the compounds are p-type semiconductor with figure of merit (ZT) ≥ 1 and prove that both the compounds are excellent candidates for thermoelectric devices. Also, both the compounds have maximum power factor (PF = 6 × 1011 for TlNdS2 and 1.1 × 1012 for TlGdS2) at high temperature (900 K) confirms that these compounds can be used for higher temperatures thermoelectric applications.

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Acknowledgements

One of the authors (Rishi P. Singh) is thankful and wants to acknowledge to DST, New Delhi, India for providing the financial support received under DST-FIST scheme for colleges (project no. SR/FST/COLLEGE-318/2016).

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Authors and Affiliations

  1. Department of Physics, N.R.E.C. College (Affiliated To C. C. S. University, Meerut), Khurja, India

    Annveer

  2. Department of Physics, S. S. V. College (Affiliated To C. C. S. University, Meerut), Hapur, India

    Rahul Gautam, Aman Kumar & Rishi P. Singh

  3. Materials Science Theory and Experimental Research Lab, A. R. S. D. College, University of Delhi, New Delhi, India

    Arvind Kumar

  4. Smart Materials and Sensor Laboratory, Department of Physics, CCS University Campus Meerut, Meerut, UP, India

    Yogendra K. Gautam

  5. Department of Physics, Banaras Hindu University, Varanasi, India

    Achchhe Lal Saroj

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Annveer, Gautam, R., Kumar, A. et al. Study of optoelectronic and thermoelectric spectra of Tl(Nd/Gd)S2. J Mater Sci: Mater Electron 32, 727–744 (2021). https://doi.org/10.1007/s10854-020-04852-z

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  • DOI: https://doi.org/10.1007/s10854-020-04852-z

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