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Optoelectronic and thermoelectric properties of X2ZnGeS4 (X = Ba, Mg, Sr) using DFT and Boltzmann theory

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Abstract

Motivated by solar energy activities, we investigate X\(_{2}\)ZnGeS\(_{4}\) (X = Ba, Mg, Sr) semi-conductors using the density functional theory (DFT) calculations implemented in WIEN2K package and Boltzmann theory with the BoltzTraP code. Precisely, we study the electronic, the optical and the thermoelectric properties of such a family of materials using the generalized gradient approximation corrected by the Tran Balaha modified Becke-Johnson exchange potential (GGA+ TB-mBJ) scenarios. We first approach the electronic band structure which shows that the proposed materials involve an indirect band gap. Then, we discus the associated optical aspect by computing the relevant quantities including the absorption coefficient in terms of the energy function. By the help of the BoltzTraP code via the Boltzmann theory, we examine the thermoelectric properties. More precisely, we investigate the Seebeck coefficient, the thermal conductivity, the electrical conductivity, the thermoelectric power factor, and the figure of merit as functions of the chemical potential at different temperatures. Among others, we find a high absorption spectra and a good figure of merit (ZT) suggesting that such materials could be exploited for photovoltaic and thermoelectric applications.

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Acknowledgements

One of the authors (H. K), she would like to thank the editor and the anonymous referee for comments, suggestions and scientific helps.

Funding

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Authors and Affiliations

  1. Laboratory of Research in Physics and Engineering Sciences, Sultan Moulay Slimane University, FPB and FSTB, Béni Mellal, BP 523, 23000, Beni Mellal, Morocco

    H. Karim & A. Lfakir

  2. Advanced Systems Engineering Laboratory, National School of Applied Sciences, Ibn Tofaîl University, Kenitra, Morocco

    H. Labrim & R. El Bouayadi

  3. LAMCSCI, Faculty of Sciences, Mohammed V University, Rabat, Morocco

    M. Hajji

  4. LPMAT, Faculty of Sciences Aïn Chock, Hassan II University of Casablanca, B.P. 5366, Casablanca, Morocco

    A. Jabar

  5. Ecole Supérieure de Technologie Laâyoune, University Ibn Zohr, Laâyoune, Morocco

    M. Lakhal

  6. LVOBEEN Laboratory, GMEEM and DD Group, FSTM Hassan II University of Casablanca, Casablanca, Morocco

    B. Hartiti

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  1. H. Karim
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  2. H. Labrim
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All authors contributed to the design and implementation of the research, to the analysis of the results and to the writing of the manuscript.

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Correspondence to H. Karim.

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Karim, H., Labrim, H., Hajji, M. et al. Optoelectronic and thermoelectric properties of X2ZnGeS4 (X = Ba, Mg, Sr) using DFT and Boltzmann theory. Opt Quant Electron 55, 626 (2023). https://doi.org/10.1007/s11082-023-04897-4

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