First-Principles Calculation of Optical Absorption Spectra in Conjugated Polymers: Role of Electron-Hole Interaction.

Rohlfing, M. ; Tiago, M. L. ; Louie, S. G.

Technical Information Center Oak Ridge Tennessee

关键词: Optical properties;    Electron holes;    Polymers;    Electrons;    Absorption spectra;   

RP-ID  :  DE2003805106

学科分类：工程和技术（综合）

美国|英语

来源: National Technical Reports Library

【 摘 要 】

Experimental and theoretical studies have shown that excitonic effects play an important role in the optical properties of conjugated polymers. The optical absorption spectrum of trans-polyacetylene, for example, can be understood as completely dominated by the formation of exciton bound states. We review a recently developed first-principles method for computing the excitonic effects and optical spectrum, with no adjustable parameters. This theory is used to study the absorption spectrum of two conjugated polymers: trans-polyacetylene and poly-phenylene-vinylene (PPV).