title: Excited-State Properties of Molecular Solids from First Principles.
abstract: Molecular solids have attracted attention recently in the context of organic (opto)electronics. These materials exhibit unique charge carrier generation and transport phenomena that are distinct from those of conventional semiconductors. Understanding these phenomena is fundamental to optoelectronics and requires a detailed description of the excited-state properties of molecular solids. Recent advances in many-body perturbation theory (MBPT) and density functional theory (DFT) have made such description possible and have revealed many surprising electronic and optical properties of molecular crystals. Here, we review this progress. We summarize the salient aspects of MBPT and DFT as well as various properties that can be described by these methods. These properties include the fundamental gap and its renormalization, hybridization and band dispersion, singlet and triplet excitations, optical spectra, and excitonic properties. For each, we present concrete examples, a comparison to experiments, and a critical discussion.
authors.affiliation: Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel; email: leeor.kronik@weizmann.ac.il.
authors.forename: Leeor
authors.initials: L
authors.lastname: Kronik
authors.affiliation: Department of Physics, University of California, Berkeley, California 94720; email: jbneaton@berkeley.edu.|Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720.|Kavli Energy NanoScience Institute, Berkeley, California 94720.
authors.forename: Jeffrey B
authors.initials: JB
authors.lastname: Neaton
keywords: density functional theory; excited states; many-body perturbation theory; molecular solids