Optical and Electronic Properties of Organic NIR-II Fluorophores by Time-Dependent Density Functional Theory and Many-Body Perturbation Theory: GW-BSE Approaches.

ABSTRACT: Organic-molecule fluorophores with emission wavelengths in the second near-infrared window (NIR-II, 1000-1700 nm) have attracted substantial attention in the life sciences and in biomedical applications because of their excellent resolution and sensitivity. However, adequate theoretical levels to provide efficient and accurate estimations of the optical and electronic properties of organic NIR-II fluorophores are lacking. The standard approach for these calculations has been time-dependent density functional theory (TDDFT). However, the size and large excitonic energies of these compounds pose challenges with respect to computational cost and time. In this study, we used the GW approximation combined with the Bethe-Salpeter equation (GW-BSE) implemented in many-body perturbation theory app

SUBMITTER: Pham NNT 

PROVIDER: S-EPMC8466807 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature