Modeling Charge Cariers in Complex Molecular Systems
Interfaces between semiconductors and soft, disordered materials like liquids are attracting interest as functional components of nanoscale devices for catalysis, solar energy conversion, and flexible electronics. The performance of these devices is often dictated by the influence of the soft material on the behavior of the charge carriers within the semiconductor, in addition to any sources of disorder (defects) present in the material. However, a detailed molecular-scale picture of the interplay among interfacial structure, charge carriers, and defects is difficult to ascertain with current approaches. In this talk, I will discuss ongoing work focused on modeling charge carrier dynamics in complex molecular systems. I will first discuss a new approach for modeling charge carriers in condensed phases and demonstrate its applicability to electron-hole pairs in solids. I will then discuss charge carrier trapping by defects in the two-dimensional semiconductor MoS2, screening of these defects by interfacial liquids, and implications for nanoelectronics and catalysis. I will close with a brief discussion of electronic dynamics of solids that are relevant to understanding charge carrier dynamics, before concluding with a discussion off future areas of development.