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Optimizing carrier concentration for enhanced thermoelectric performance in AgSbS2 monolayer

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This work investigates the structural, electronic, elastic, and transport properties of the AgSbS2 monolayer, using density functional theory in conjunction with semiclassical Boltzmann transport theory. In this study, we proposed a strategy to enhance the figure of merit (ZT) by optimizing the carrier concentrations. The monolayer of AgSbS2 is found to be both mechanically and thermodynamically stable. The phonon bandstructure and ab-initio molecular dynamics are also used to verify its excellent dynamical and thermal stability. The calculated electronic bandstructure shows a semiconducting nature of AgSbS2 with an indirect band gap of 1.31 eV using the Heyd-Scuderia-Ernzerhof (HSE06) exchange–correlation functional. The investigated monolayer is found to be anisotropic, hence we analyzed its thermoelectric properties at various carrier concentrations along a– and b–directions at 300 K. It attained a high value of Seebeck coefficient of 360 μVK−1 and 370 μVK−1 in the a– and b– directions at room temperature, respectively. The low thermal conductivity and high power factor result in an appreciable ZT value. The maximum ZT of AgSbS2 monolayer at an optimized carrier concentration of 2 × 1019 cm−3 is found to be 0.54 in the b-direction for the n-type monolayer at 300 K. The present work supports the potential use of AgSbS2 in room-temperature energy harvesting applications.

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Acknowledgements

Authors are thankful to RAFM-2024 for providing this platform for submission. The authors would like to thank Delhi Technological University, Delhi for providing computational facility. Some part of the computational work has been carried out by using the resources of the National PARAM Supercomputing Facility (NPSF) at the Center for Development of Advanced Computing (C-DAC) Pune, which is an Autonomous Society of Ministry of Electronics and Information Technology (MeitY), Govt. of India. MKK is grateful to Ultra International India Pvt. Ltd., Ghaziabad, India for providing the lab furniture for Renewable Energy Laboratory at SPS, JNU.

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  1. Computational Quantum Materials Design Laboratory, Department of Applied Physics, Delhi Technological University, Delhi, 110042, India

    Stephen Shaiju Mathew,  Sangeeta, Rajesh Kumar & Mukhtiyar Singh

  2. Renewable Energy Laboratory, School of Physical Sciences, Jawaharlal Nehru University, New Delhi, 110067, India

    Manish K. Kashyap

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S.S.M. and S. performed Investigation and wrote the main manuscript text. R.K. prepared Figs. 1, 2, 3, 4, 5, 6 and 7. M.S. and M.K.K. reviewed and edited the manuscript text.

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Correspondence to Mukhtiyar Singh or Manish K. Kashyap.

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Mathew, S.S., Sangeeta, Kumar, R. et al. Optimizing carrier concentration for enhanced thermoelectric performance in AgSbS2 monolayer. Ionics 30, 8647–8657 (2024). https://doi.org/10.1007/s11581-024-05844-3

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