Kronik Leeor, Neaton Jeffrey B
Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel; email:
Department of Physics, University of California, Berkeley, California 94720; email:
Annu Rev Phys Chem. 2016 May 27;67:587-616. doi: 10.1146/annurev-physchem-040214-121351. Epub 2016 Apr 18.
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.
分子固体最近在有机（光）电子学领域引起了关注。这些材料展现出独特的电荷载流子产生和传输现象，与传统半导体的现象不同。理解这些现象是光电子学的基础，并且需要对分子固体的激发态性质进行详细描述。多体微扰理论（MBPT）和密度泛函理论（DFT）的最新进展使得这种描述成为可能，并揭示了分子晶体许多令人惊讶的电子和光学性质。在此，我们回顾这一进展。我们总结了MBPT和DFT的显著方面以及可以用这些方法描述的各种性质。这些性质包括基本能隙及其重整化、杂化和能带色散、单重态和三重态激发、光谱以及激子性质。对于每一项性质，我们都给出具体例子、与实验的比较以及批判性讨论。
