The efficient use of renewable energy is an essential requirement to enable the sustainable development of society. To create and deploy more efficient energy systems, new materials with superior electrical, optical, and thermal properties are called for. In this broad context, atomic-scale computer simulations are acquiring an increasingly important role in accelerating materials design, discovery, and characterization in synergy with experimental efforts. This research program develops and utilizes advanced computational methods to examine diverse materials classes of immediate interest for solar photovoltaics.

In solar cells, an electric current is generated when the quanta of solar energy or photons are absorbed by a photoactive material, leading to the promotion of electrons to higher quantum energy levels. The mobile charge carriers generated in this process must be transported to the electrodes in order to obtain a photocurrent. This research will provide a detailed atomic-scale understanding of how charge is generated and transported across two classes of materials, halide perovskite and plasmonic ceramics. On the one hand, halide perovskites exhibit extraordinary light-to-electricity conversion efficiency, and emerged as potential additions to traditional silicon solar cells for achieving ultra-high performance photovoltaics. On the other hand, plasmonic ceramics have atracted significant interest in the area of photovoltaics due to enhanced light absorption by the surface plasmon resonance, which is a concentration of the electric field in a very narrow surface layer leading to increased photocurrent generation. This research focuses on a promising non-standard class of plasmonic materials, namely plasmonic ceramics such as transition metal carbides and nitrides, which exhibit excellent stability in harsh environments and high temperature conditions.

To investigate the optical and transport properties of halide perovskites and plasmonic ceramics, the team will employ the EPW code, an open-source software package for first-principles quantum-mechanical simulations of electron-phonon interactions and related temperature-dependent materials properties which is supported by the DOE Computational Materials Science program.