|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
||Accurate Energetics beyond the Semilocal Density Functional Theory: Focusing on Transition Metal Disulfides and Cu2ZnSnS4-related Sulfides
||Shun-Li Shang, Yi Wang, Tim Anderson, Zi-Kui Liu
|On-Site Speaker (Planned)
Calculated thermodynamic properties such as enthalpy of formation are roughly 20% higher than experimental data in terms of the semilocal first-principles calculations using e.g. the generalized gradient approximations (GGA). Taking sulfides for example, we indicate that one of the effective ways to improve the predicted thermodynamic properties is beyond the semilocal first-principles calculations using such as the hybrid exchange-correlation functional of HSE06. The present work examines enthalpy of formation for various sulfides, including the transition metal disulfides (TiS2, VS2, MoS2, and WS2, etc) and Cu2ZnSnS4-related sulfides. In particular, the present work indicates that one of the debated secondary phases Cu2ZnSn3S8 is possible appeared at high temperatures due to vibrational entropy (predicted by phonon calculations). The appearance of Cu2ZnSn3S8 is deleterious to solar cell efficiency. With doping Se, Cu2ZnSn3(S,Se)8 becomes unstable based on accurate first-principles calculations, and this finding is in line with the increased solar cell efficiency in Cu2ZnSn(S,Se)4.
||Planned: Supplemental Proceedings volume