The incorporation of trityl and triphenylsilyl groups into low molecular weight molecules allows the formation of stable molecular glasses. A series of materials based on the N-phenyldiethanolamine core was synthesized bearing different azobenzenes and benzylydene-1,3-indandione as active chromophores. Molecular hyperpolarizability of the synthesized compounds was calculated by a restricted Hartree–Fock method with basis 6-31G(d,p) and measured in solutions by hyper-Rayleigh scattering. Non-linear optical (NLO) activity of the thin glassy films was confirmed after a corona poling procedure. Thermal sustainability of the NLO response of up to 85 °C was achieved. Quantum chemical calculations of the compounds revealed increased steric bulk and conformational freedom of the triphenylsilyl moiety. While the presence of the triphenylsilyl group results in more stable glasses and increased material nonlinearity, in the case of trityl groups, measured glass transition temperatures are higher.

Thin films of p‐ and n‐type organic semiconductors for thermoelectrical (TE) applications are produced by doping of tetrathiotetracene (TTT). To obtain p‐type material TTT is doped with iodine during vacuum deposition of thin films or by postdeposition doping using controlled exposure to iodine vapors. Thermal codeposition in vacuum of TTT and tetracyanoquinodimethane (TCNQ) is used to prepare n‐type thin films. The attained thin films are characterized by measurements of the Seebeck coefficient and electrical conductivity. The Seebeck coefficient and conductivity can be varied by altering the doping level. p‐type TTT:iodide thin films with a power factor of 0.52 μW m⁻¹ K⁻², an electrical conductivity of 130 S m⁻¹, and a Seebeck coefficient of 63 μV K⁻¹ and n‐type TCNQ:TTT films with a power factor of 0.33 μW m⁻¹ K⁻², an electrical conductivity of 57 S m⁻¹, and a Seebeck coefficient of −75 μV K⁻¹ are produced. Engineered deposition of both p‐ and n‐type thermoelectric conducting elements on the same substrate is demonstrated. A proof of concept prototype of planar thin film TE generator based on a single p–n couple from the organic materials is built and its power generation is characterized.

Second order non linear optical (NLO) properties of sPMMA based host-guest systems containing eight dimethylaminobenzylidene -1, 3 - indandione (DMABI) related chromophores have been investigated by means of quantum chemical calculations and SHG experimental characterization. Ab initio calculations with basis set 6-31G were used for molecular geometry determination as well as in the calculations of molecular hyperpolarizability by FF approach. Influence of the chromophore concentration on the host-guest film NLO performance was obtained by SHG Maker fringe experiments. The highest value of d⁵³²₃₃ =80 pm/V (frequency corrected value d⁰₃₃ =12 pm/V) at chromophore concentration 15 %wt have been recorded for tret-butyl substituted DMABI chromophore.

Isomeric 3,6-dimethoxy- and 2,7-dimethoxycarbazoles containing diphenylethenyl moieties were synthesized by condensation of the appropriate dimethoxycarbazoles with diphenylacetaldehyde. The solid-state structures and the molecular order of the compounds were proven by X-ray crystallography. Both compounds were found to be capable of glass formation with comparable glass transition temperatures (70–71 °C). They exhibited high thermal stabilities, with the 5% weight loss temperatures exceeding 375 °C. The isomer having diphenylethenyl groups at C-3 and C-6 positions and methoxy groups at C-2 and C-7 positions (3a) exhibited aggregation-induced emission (AIE), while its counterpart having diphenylethenyl groups at C-2 and C-7 positions and methoxy groups at C-3 and C-6 positions (3b) showed the opposite effect, i.e. aggregation-caused quenching (ACQ). The derivative 3b showed superior charge transporting properties. Time-of-flight hole drift mobilities in its layers approached 10⁻³ cm² V⁻¹ s⁻¹ at high electric fields. A comparative theoretical analysis of the compounds was performed using density functional theory (DFT) and time-dependent DFT calculations. They proved more effective π-conjugation in the derivative of 3,6-dimethoxy carbazole (3b), which was also observed by UV and fluorescence spectroscopies. The theoretical study revealed relatively low ground state dipole moment of 0.69 D of the isomer 3b, while its counterpart (3a) showed much higher ground state dipole moment of 5.98 D. The difference in polarity was found to have the crucial effect on the molecular arrangement in the crystals and consequently, on the thermal transitions and charge-transporting properties.