Manipulating White‐Light Generation in Adamantane‐Like Molecules via Functional Group Substitution

摘要

Abstract Certain adamantane (Ad)‐like molecules, either clusters of the type [(R′T)4E6] with inorganic cores (R′=cyclic/aromatic organic substituent; T=Si, Ge, Sn; E=S, Se, Te) or adamantane derivatives [(R′C)4(CH2)6]=AdR′4, display extreme nonlinear optical properties, which can lead to white‐light emission when exposed to near infrared light. While previous studies have established some requirements for these compounds to generate white light, the ability to tailor this effect remains elusive. Here we evaluate the impact of a variety of inorganic and organic compounds with Ad‐like cores as well as various functional groups on white‐light generation (WLG). We show that polarization and electron density localization are influenced by the type of the functional group R in [(R‐PhSn)4S6] in particular, according to DFT computations. While these groups do not have a large impact on the maximum emission wavelengths, they do significantly affect the laser power threshold for the occurrence of WLG.