NSF Award
2412412
Diana Qiu of Yale University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop theoretical and computational tools to better understand how electrons in materials interact with circularly polarized light. Qiu’s research will focus on hybrid materials composed of chiral organic molecules, which exhibit different coupling to left and right-circularly polarized light, integrated in an inorganic crystal framework. This integration will allow for better control and detection of electron angular momentum through molecular chirality and the circular polarization of light, leading to the possibility of designing faster and smaller photonic and optoelectronic technologies, such as light emitting diodes and quantum sensors. Qiu’s research group will develop software codes that can calculate how electrons in materials interact with and absorb circularly polarized light. These codes will take into account complex electron-electron and electron-ion interactions inside the material, allowing for accurate predictions that can be directly compared with experiment. Additionally, Qiu will contribute to the development of a computational materials’ science curriculum at Yale and conduct an outreach program to New Haven high school students.<br/><br/>Developing new pathways for the optical control of electron angular momentum and the concomitant electrical control of photon angular momentum is a key step towards realizing smaller, faster, and more efficient spin-optoelectronic and chiral photonic technologies. Hybrid organic inorganic perovskites containing organic chiral ligands are a promising class of materials that can couple structural chirality with electronic spin and the helicity of light. Qiu will develop an ab initio computational framework to understand the interplay of many-body exciton effects, circular dichroism, spin-orbit coupling, and structural distortions of the lattice in the excited state. This will be achieved through development of new software for calculating chiroptical spectra and exciton-phonon interactions and their systematic application to chiral hybrid perovskites. The proposed framework will build on the GW plus Bethe Salpeter equation approach (here, G stands for the single particle Green’s functions and W for the screened Coulomb interaction) and incorporates new tools for understanding electric circular dichroism and exciton-lattice coupling. This endeavor will not only establish a computational framework but also contributes to the broader scientific understanding of layered hybrid perovskites and other hybrid organic-inorganic materials and nanostructures. The research plan will be closely integrated with an education plan focused on the development of a materials science curriculum and outreach to underserved populations.<br/><br/>This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
