About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
The Relationship Between Compositional Mixing and Phase Stability of Metal-halide Perovskites: Theoretical Study |
Author(s) |
Ki-Ha Hong |
On-Site Speaker (Planned) |
Ki-Ha Hong |
Abstract Scope |
Metal-halide perovskites (MHPs) are promising candidates for next-generation photovoltaic and photoelectronic materials. Polymorphism control between perovskite and non-perovskite structures is one of the critical issues in highly stable and efficient MHP-based applications. Compositional mixing is one of the efficient ways to overcome this phase-selection issue.
The roles of compositional mixing on the phase stability are investigated with density functional theory (DFT). The concept of the ‘anti-stabilizer’ for the proper selection of the preferred phase is suggested by our previous study. We present that the anti-stabilizing concept can be successfully applied to stabilize the proper band gap polymorph of black CsSnI3 and Bi-, and Sb-based perovskites. Additionally, the roles of additives including small alkali metal interstitials are discussed concerning thermodynamics. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |