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• Optoelectronic properties of DPPQ derivatives are analysed at molecular and bulk scales. • Effect of various electron donating amines was explored on various properties of interests. • Green, yellow, orange and red light emitters were explored. • The p -type or balanced charge transport nature of compounds has been explored. • DOS, dielectric constant, conductivity function and intrinsic mobility displayed them as multifunctional materials. Effect of various electron donating amines, i.e. , dimethylamine (DMA), diphenylamine (DPA), phenylnaphthylamine (PNA) and dinaphthylamine (DPA) at 6 position on the electronic, photophysical and charge transfer properties of 1,3-diphenyl-1H-pyrazolo[3,4- b quinolone (DPPQ) as a parent molecule has been explored at the molecular and solid state bulk level. The effect of substituents on absorption and emission was studied at TD-B3LYP/6-31G** level in acetonitrile. The computed emission wavelengths were being red shifted for DMA-DPPQ , DPA-DPPQ , PNA-DPPQ than that of parent molecule which might be green, yellow, orange and red light emitters. The charge transfer nature of various DPPQ derivatives has been explored on the bases of ionization potential, hole extraction potential, electron affinity, reorganization energies, transfer integrals and intrinsic mobility. The DMA substitution at position 6 of DPPQ boost up the electron transfer integrals leading to balanced charge transport for holes and electrons. Moreover, total/partial density of states and optical properties (dielectric constant, extinction coefficient refractive indices, reflectivity and conductivity) at solid state bulk scale have been explored. Different properties of interest at molecular and solid state levels revealed that 1,3-diphenyl-1H-pyrazolo[3,4-b]quinolone derivatives would be efficient materials to be used in multifunctional organic semiconductor devices. [ABSTRACT FROM AUTHOR]

• Electronic and charge transport nature of 10-(1,3-Dithiol-2-ylidene)anthracene based OSMs was explored. • Effect of bridge and anchoring group was probed on intrinsic mobility. • p - or n -type charge transport ability was systematically probed. • 3,4-ethylenedioxythiophene bridge would be decent to design p -type materials. • Dicyanovinylene might be a good for designing n -type semiconductors. Electronic and charge transport nature of 10-(1,3-Dithiol-2-ylidene)anthracene based organic semiconductor materials (OSMs) have been explored at the molecular level. Effect of phenyl and 3,4-ethylenedioxythiophene of conjugated π-bridge and electron anchoring groups (−CHO and dicyanovinylene) was explored on various properties. The dicyanovinylene group lead to diminish electron reorganization energies while 3,4-ethylenedioxythiophene moiety enhance the hole transfer integrals. The dicyanovinylene groups along with 3,4-ethylenedioxythiophene moiety is favouring to reduce the HOMO and LUMO energy levels as well as their energy gap. The 3,4-ethylenedioxythiophene as bridge in OSMs would be decent to design p -type semiconductors. It is anticipated that dicyanovinylene as anchoring group might be a good approach for designing n -type semiconductors. The p - or n -type charge transport ability of anthracene derivatives was probed here. The transfer integrals, frontier molecular orbitals (FMO), ionization energy (IE), electron affinity (EA), reorganization energy, and intrinsic mobility showed that anthracene based derivatives might be proficient competitors to be applied in semiconductor devices. [ABSTRACT FROM AUTHOR]

Herein we report the crystal structure geometry, optoelectronic and charge transport properties of (E)-1-(4-Bromophenyl)-3-(2-chlorophenyl)prop-2-en-1-one (1), (E)-3-(3-Bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (2) and (E)-3-(4-Chlorophenyl)-1-(2-furyl)prop-2-en-1-one (3) chalcone derivatives. In experimental part UV–vis-NIR, X-ray diffraction and Photoluminescence spectroscopy techniques were used. Additionally, quantum chemical density functional theory calculations were executed with a clear view to explore the linear optical, second and third-order nonlinear optical (NLO) properties as well as transfer integrals of all three systems. The experimental and theoretically calculated properties are found to be in excellent accord with each other. Comprehensible intra- and inter-molecular charge transport was observed from occupied to unoccupied molecular orbitals illuminating that these chalcones would be good choice to be used in various semiconductor devices. The compound (3) is found to have better NLO activities and thermal stability compared to (1) and (2). Larger electron transfer integral values than hole ones exposed that studied compounds would be better electron transport materials and can function as n -type in organic semiconductor devices. [ABSTRACT FROM AUTHOR]