Hybrid halide perovskites (PKs) are of immense importance due to their exceptional optoelectronic applications, including high-performance solar cells, optical quantum technologies, light-emitting devices, and photodetectors.
One of the main mechanisms governing their unique properties is the effect of electron-phonon coupling. However, achieving accurate simulations of electron-phonon coupling in these compounds requires understanding the effects of anharmonicity and the intricate nature of their potential energy surface. In this project, we aim to employ the anharmonic special displacement method (A-SDM) to explore the optical and transport properties of hybrid halide PKs at finite temperatures and guide the optimization of solar cell power conversion efficiencies (PCEs).
Extreme-scale access is paramount for achieving this task in order to perform reliable simulations of anharmonic electron-phonon interactions in large simulation cells and tackle complex challenges at an unprecedented scale. The key expected outcomes are to:
- (i) explore the effect of anharmonicity and polymorphism in 2D and 3D hybrid halide PKs,
- (ii) elucidate the mechanisms that determine their electrical transport and optical properties, and
- (iii) initiate a database of their polymorphous structures.
The goals of the project align seamlessly with the sustainability objectives of the European Union for fostering a viable solar energy ecosystem.
INSA Rennes, France