Investigation on Thermodynamic Properties of Novel Ag2SrSn(S/Se)4 Quaternary Chalcogenide for Solar Cell Applications: A Density Functional Theory Study

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 (C-v) 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 (a). The change in internal energy of the crystal is linear with respect to temperature.

Automated summary

In this study, the thermodynamic properties of novel quaternary chalcogenide material Ag2SrSn(S/Se)(4) in different temperature ranges were analyzed using density functional theory. The results revealed that Ag2SrSnS4 exhibited the highest melting point and hardness, while the vibrational heat capacity saturated at 199.45 Jmol(-1) K-1. Additionally, the structures of the material underwent dimensional changes with temperature.