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The electronic structure of nanoscale interfaces
I. Tamblyn Molecular Simulation, 43, 10-11 (2017) Nanoscale interfaces -- where molecules meet metals, semiconductors, or other materials -- play a central role in determining the performance of molecular electronic devices, organic photovoltaics, and catalytic systems. In this work, we review key theoretical and computational approaches for understanding the electronic structure at such interfaces, with a focus on how energy level alignment, charge transfer, and hybridization effects govern device functionality. We discuss the challenges inherent in accurately describing these systems, including the importance of many-body effects, image charge screening, and the interplay between molecular geometry and electronic properties. By surveying recent advances in first-principles methods such as density functional theory and GW calculations applied to molecule-surface systems, we highlight both the progress made and the open questions that remain in achieving predictive understanding of nanoscale interface electronic structure. |
