In a typical solitonic distribution, the soliton density is distributed over the entire moleculeand the present work shows how its density can be decomposed into solitonic and antisolitoniccomponents. It is found that there exists a unique electron as soliton over the anionicnanoconductor, while there are many other solitons and antisolitons. The solitonic states are furtherdecomposed to the ca...

In this paper theoretical study by using DFT method on three conjugated compound based on 2-styryl-5-phenylazo-pyrrole is reported. These dyes contain one carboxy, two carboxy and one sulfonic acid anchoring groups, the aim is to investigate their effects on the electronic structure. The theoretical knowledge of the HOMO and LUMO energy levels of the components is cannot be ignored in investiga...

Novel bisimide-fused acenes were synthesized via bismuth triflate mediated double-cyclization reaction of acid chlorides and isocyanates. Their optical and electrical properties revealed significantly smaller HOMO-LUMO gaps compared with those of their parent acenes. Fabricated OFET based on tetracene bisimide showed n-type OFET outputs.

The nonlinear optical properties of new tetrathiafulvalenes and 1,3-dithioles have been studied using first principle methods. The higher hyperpolarizabilities of the extended 1,3-dithioles compared to Tetrathiafulvalene analogs are explained on the basis of the less localized HOMO of the former giving rise to higher transition dipole moments and a more pronounced decrease of the HOMO-LUMO gap ...

Benzodichalcogenophenes are functionalized at their termini via SN Ar reactions of their bismetalates with perfluoroarenes. The identities of X, Y, and W are varied to study the effects on LUMO energy levels and crystallization motif. X-ray crystallography reveals that nearly all new derivatives crystallize with coplanar ring systems within slipped 1D or 2D pi-stacks.

A high performance three-dimensional (3D) thiophene-annulated perylene dye, namely tetra-PBI-S, was designed and synthesized. The appropriate LUMO level, balanced carrier mobilities and favourable phase separation make tetra-PBI-S based solar cells show a much higher power conversion efficiency (PCE) of 6.2% than tetra-PBI based solar cells with a PCE of 3.6%.

Interfacial electron transfer dynamics of a series of photosensitizers bound to TiO2via linkers of varying conjugation strength are explored by spectroscopic and computational techniques. Injection and recombination depend on the extent of conjugation in the linker, where the LUMO delocalization determines the injection dynamics but both the HOMO and HOMO-1 are involved in recombination.

Novel double-stranded polyacetylene with a perylene bisimide bridge has been efficiently synthesized by metathesis cyclopolymerization of bis(1,6-heptadiyne) derivatives, and exhibited good solubility, highly thermal and oxidative stability, low LUMO energy levels, narrow bandgaps, and regular ladder-like architecture.

C70-based acceptors show great potential in polymer solar cells (PSCs). Two high-LUMO C70 acceptors, the 66π OQMF70 and the 64π bis-OQMF70, based on methano[70]fullerene (C70CH2) were developed. An outstanding power conversion efficiency (PCE) of 6.88% was obtained from OQMF70:P3HT solar cells.

In this work, the crystal properties, HOMO and LUMO energies, band gaps, density of states, as well as the optical absorption spectra of fullerene C60 and its derivative phenyl-C61-butyric-acid-methyl-ester (PCBM) co-crystallised with various solvents such as benzene, biphenyl, cyclohexane, and chlorobenzene were investigated computationally using linear-scaling density functional theory with p...