Computing Optical Properties of Ultra-thin Crystals

TL;DR

This paper reviews recent experimental and theoretical advances in understanding the optical properties of various ultra-thin layered crystals, emphasizing the importance of reliable theoretical predictions for nanotechnology applications.

Contribution

It provides an overview of recent progress in experimental and theoretical studies of ultra-thin crystal optical properties, highlighting the predictive power of density functional theory.

Findings

Reliable theoretical approaches based on DFT have been validated for ultra-thin crystals.

Ultra-thin crystals exhibit unique optical properties differing from bulk materials.

Advances facilitate future nanotechnology applications.

Abstract

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, 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 (DFT).