Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory

Materials

Jianmin Tao¹  Sergei Tretiak¹ 

[1] ¹Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, NM 87545, USA ²Center for Integrated Nanotechnology, Los Alamos National Laboratory, Los Alamos, NM 87545, USA

关键词: time-dependent density functional theory;    excitation energy;    optical absorption;    light-emitting conjugated oligomers;   

DOI  :  10.3390/ma3053430

来源: mdpi

【 摘 要 】

With technological advances, light-emitting conjugated oligomers and polymers have become competitive candidates in the commercial market of light-emitting diodes for display and other technologies, due to the ultralow cost, light weight, and flexibility. Prediction of excitation energies of these systems plays a crucial role in the understanding of their optical properties and device design. In this review article, we discuss the calculation of excitation energies with time-dependent density functional theory, which is one of the most successful methods in the investigation of the dynamical response of molecular systems to external perturbation, owing to its high computational efficiency.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.