Understanding low-dimensional photocatalysts

Photocatalysis is a holy grail of sustainable energy generation and involves the direct conversion of sunlight into value-added fuels such as hydrogen. An efficient photocatalyst simultaneously requires material stability, optimal absorption of the solar spectrum, favorable carrier energetics and dynamics for charge separation, sufficiently high carrier mobilities, appropriately positions electronic levels for the relevant carriers to partake in redox reactions, and active sites upon which reactions take place. Thus, a complex interplay of optical, electronic, and electrochemical properties exists. Understanding the microscopic relationships for this complex interplay remains a fundamental challenge in realistic models that collectively take into account structural heterogeneities and solvent effects, which thus hinders a systematic development of targeted strategies for high-performing materials in photocatalysis. In this project, we look to low-dimensional materials like MoS2 to understand the impact of defects on the photocatalytic process towards sustainable production of hydrogen fuels.

The Wang Materials Group is an interdisciplinary research group at the intersection of computation and materials science. Our group utilizes and deploys computational methods to engineer the optical, electronic, and transport properties of materials in energy sustainability technologies. Enabled by high performance computing (HPC), we seek to elucidate and predict the materials properties at the microscopic level using first-principles calculations, drive the exploration of novel materials platforms, and create strategies that directly couple to/guide experiments. In particular, we look to understand and harness defects in materials for optoelectronic devices. As a group, we value diversity, equity, and inclusion and strive to foster each.

Find out more at https://wangmaterialsgroup.com
More about the group and how we operate: https://wang-materials-group.gitbook.io/group-handbook/