Materials Theory of Halide Perovskites—Defect and Chirality

Halide perovskites have gained prominence in optoelectronics and quantum materials due to their chemical versatility, which allows for a broad range of interactions with light, electrons, spins, and lattice vibrations. My team employs first-principles methods like density functional theory, tight-binding models, and machine learning-accelerated ab-initio molecular dynamics to explore their complex structure-property relationships. We focus on defect chemistry to enhance PV solar cell efficiency and stability, identifying and mitigating defects that cause losses and degradation through compositional adjustments and surface treatments.<br/>More recently, we explore the chirality of perovskites, using chiral ligands to introduce properties like chiral-induced spin selectivity and enhancing chiral optical activity. This exploration aims to harness these distinctive properties for pioneering applications in spin LEDs and chiral photodetectors, driven by a deep understanding of the relation between structural features and optoelectronic properties.