Home
Resources
Publications
Structural, Electronic, and Linear Optical Properties of Organic Photovoltaic PBTTT-C14 Crystal

Structural, Electronic, and Linear Optical Properties of Organic Photovoltaic PBTTT-C14 Crystal

Long-Hua Li, Oleg Y Kontsevoi, S H Rhim, Arthur J Freeman

J Chem Phys. 2013 Apr 28;138(16):164503.

PMID: 23635153

Abstract:

Poly(2,5-bis(3-tetradecylthiophen-2yl)thieno(3,2-b)thiophene) (PBTTT-C14) is an important electro-optical polymer, whose three-dimensional crystal structure is somewhat ambiguous and the fundamental electronic and linear optical properties are not well known. We carried out first-principles calculations to model the crystal structure and to study the effect of side-chains on the physical structure and electronic properties. Our calculations suggest that the patterns of side-chain has little direct effect on the valence band maximum and conduction band minimum but they do have impact on the bandgap through changing the π-π stacking distance. By examining the band structure and wave functions, we conclude that the fundamental bandgap of the PBTTT-C14 crystal is determined by the conduction band energy at the Q point. The calculations indicate that the bandgap of PBTTT-C14 crystal may be tunable by introducing different side-chains. The significant peak in the imaginary part of the dielectric function arises from transitions along the polymer backbone axis, as determined by the critical-point analysis and the large optical transition matrix elements in the direction of the backbone.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP888491198	PBTTT-C14		888491-19-8	Price

As a specialist in analytical chemical Products, Alfa Chemistry offers consumers a wealth of raw materials and a full range of technologies and services.

QUICK LINKS

HEADQUARTERS

Tel:

Fax:

Email: