Computing optical properties of ultra-thin crystals

An overview is given of recent advances in experimental and theoretical understanding of optical properties of ultra‐thin crystal structures (graphene, phosphorene, silicene, MoS2, MoSe2, WS2, WSe2, h‐AlN, h‐BN, fluorographene, and graphane). Ultra‐thin crystals are atomically thick‐layered crystals that have unique properties which differ from their 3D counterpart. Because of the difficulties in the synthesis of few‐atom‐thick crystal structures, which are thought to be the main building blocks of future nanotechnology, reliable theoretical predictions of their electronic, vibrational, and optical properties are of great importance. Recent studies revealed the reliable predictive power of existing theoretical approaches based on density functional theory. WIREs Comput Mol Sci 2016, 6:351–368. doi: 10.1002/wcms.1252 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory