Our group is engaged in research in the fields of computational and theoretical materials science. Our primary focus is the effect of many-body interactions on the excited state properties of a broad range of materials systems, particularly organic and inorganic nanostructures, materials in reduced dimensions and complex functional materials. We develop and apply computational methods to understand and predict the electronic, optical and dynamical properties of these materials from first principles (or ab initio).

Below are some highlights from ongoing research.

Exciton Transport & Diffusion

Understanding the dynamics and dissociation of photoexcited states is crucial for energy harvesting and conversion and applications of optoelectronic devices. Recent advances in spatially-resolved transient absorption microscopy have allowed researchers to observe exciton diffusion in real-time. The theoretical picture, however, is complicated by the fact that many different processes, such as recombination and exciton-phonon and exciton-exciton scattering, contribute to exciton diffusion. Our group is interested in developing ab initio approaches to study exciton diffusion, transport and dissociation.

Relevant Publications

Time-Dependent Phenomena

Many important photo-processes and experiments of interest involve ultrafast and high-intensity pulses of light that fall well outside the regime of linear response. Such experiments are often difficult to interpret in the absence of reliable, ab initio theory. Our group develops ab initio time-dependent methods based on non-equilibrium Green’s function approaches to study  excited state dynamics, explore nonlinear optical processes and search for novel, field-driven phases.

Relevant Publications

Heterojunctions, Interfaces and Substrates

The research excitement surrounding layered van der Waals materials lies in part in the ability to peel-off, stack, and manipulate single layers, leading to an endless variety of possible structures and the possibility of tuning materials properties and phases through different stacking, twisting and proximity effects.

Relevant Publications


Another pathway for engineering optical excitations is through the introduction and control of structural/chemical defects. We found that the electron-hole interaction can result in hybridization of the defect and bulk states, and tuning the defect energy levels can be used to control the degree of hybridization. These defects have potential applications for quantum information, sensing and single-photon emission.

Relevant Publications