Ashutosh Srivastava, Trupti Ranjan Lenka, Jesuraj Anthoniappen, S.K. Tripathy
Novel semiconductor materials to be used as absorber materials in solar cell, and their thermodynamic behavior needs to be analyzed at large as solar cell devices undergo temperature variations. Therefore, density functional theory-based analysis has been carried out to examine the thermodynamic properties of novel quaternary chalcogenide material Ag2SrSn(S/Se)4 in its kesterite and stannite structures, in 0–1100 K temperature range at 0 GPa pressure. Ag2SrSnS4 (Sta) has the highest calculated melting point of 638 K and hardest amount all four structures. Vibrational heat capacity at constant volume (Cv) for all four structures is saturated at 199.45 Jmol−1 K−1. Vibrational entropy increases with increase in temperature. It is observed that stannite structures of both materials are prone to dimension changes with temperature, due to higher value of coefficient of thermal expansion (α). The change in internal energy of the crystal is linear with respect to temperature. © 2023, The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.
National Institute of Technology Silchar, Assam, Silchar, India; Department of Physics, University of San Carlos, Talamban Campus, Cebu City, 6000, Philippines
