Theory and Ab Initio Calculation of Optically Excited States—Recent Advances in 2D Materials

Recent studies of the optical properties of 2D materials have reported unique phenomena and features that are absent in conventional bulk semiconductors. Many of these interesting properties, such as enhanced light-matter coupling, gate-tunable photoluminescence, and unusual excitonic optical selection rules arise from the nature of the two- and multi-particle excited states such as strongly bound Wannier excitons and charged excitons. The theory, modeling, and ab initio calculations of these optically excited states in 2D materials are reviewed. Several analytical and ab initio approaches are introduced. These methods are compared with each other, revealing their relative strength and limitations. Recent works that apply these methods to a variety of 2D materials and material-defect systems are then highlighted. Understanding of the optically excited states in these systems is relevant not only for fundamental scientific research of electronic excitations and correlations, but also plays an important role in the future development of quantum information science and nano-photonics.