The quantum and chemical simulation (HF/MP2, cc-pVDZ basis) of diphenyl-2,2',4,4'-tetraamine (DPTA) molecule properties allows to determine the its thin film pyroelectric properties since hydrogen bonds between molecules in the film are weaker than intramolecular bonds. The study of a DPTA photosensitive pyroelectric film microstructure enables one to assume that the dipole moment of the needle-shaped crystallines densely stacked and extended along a film surface is aligned perpendicularly to the surface. The possibility of the reproduced control for DPTA properties may be used when producing the most effective pyroelectric film for photodetectors in infrared wavelength range.

Keywords: Diphenyl-2,2',4,4'-tetraamine, quantum chemical simulation, pyroelectric material, thin-film structure