We have study electronic, optoelectronic, linear and nonlinear optical; thermodynamic properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine using time-dependent density functional theory TD-DFT (TD-wB97XD, TD-B3LYP, TD-LSDA and TD-CCSD(T)) We quantified the effect of substitution of hydrogen atoms with Chlorine for a series of molecular properties relevant for molecular electronics and photonics Results obtained with TD-B3LYP and TD-CCSD(T) are closer to experimental results reported in literature for Coronene substituted with Chlorine Second hyperpolarizability (
 $$ \gamma_{av} $$
 ) values show that the molecules have very good optoelectronic, linear and non linear optical properties Eg show that the molecules may have semiconductors properties and hence have applications in photonic, electronic and optoelectronic devices

/pdf/theoretical-study-on-the-electronic-optoelectronic-linear-2445trso8o.pdf

Theoretical study on the electronic, optoelectronic, linear and non linear optical properties and UV–Vis Spectrum of Coronene and Coronene substituted with Chlorine

In this work, we propose a modified model of graphene oxide nanosheet (GON), based on the Lerf-Klinowski model, through which we attach a carboxyl group (GON-COOH) to the non-equivalent C atom of coronene-based graphene oxide with formation of sp3-like orbital bond. Beryllium, boron, nitrogen, oxygen, and fluorine atoms are integrated into the GON at identical sites in order to study their impact on the physical and chemical properties of GON. Our aim is to propose new efficient materials for applications in optoelectronics and nonlinear optics (NLO). Chemical reactivity and structural, optical, and nonlinear optical properties of GON and its derivatives GON-X (X: Be, B, N, O, and F atoms) were investigated by using the density functional theory (DFT) at the B3LYP-D3/6-31+G(d,p) level of theory. According to the results obtained, the binding energy per atom of GON compound decreases slightly with addition of atoms of the second period elements of the periodic table. The GON-F compound exhibits the smallest value of gap energy compared to other studied compounds and can then be considered a proficient candidate for photovoltaic applications. In regard to NLO properties, we found that the studied models of GON compound theoretically exhibit a larger value of the first static hyperpolarizability than urea, the reference compound for NLO properties.

DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH

Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron.

Electronic, non-linear optical, optoelectronic, and thermodynamic properties of undoped and doped bis (ethylenedithio) tetraselenafulvalene (BETS) (C10H8S4Se4) molecule: first study using ab initio investigation

In recent years, designing high performance NLO materials is an interesting topic in nonlinear optics. In this work, the influence of hydrogen atoms substitution with chlorine and bromine atoms of BEDT-TTF (
 $${C}_{10}{H}_{8}{S}_{8}$$
 ) on nonlinear optical, electronic, optoelectronic and thermodynamic properties is investigated by using ab-initio and density functional theory. The proposed materials exhibit good nonlinear optical response. Results obtained with B3LYP/cc-pVDZ method shown a better fit to experimental data than RHF/cc-pVDZ in terms of geometric parameters (bond lengths and bond angles). First and second hyperpolarizabilities (
 $$\beta$$
 and $$\gamma$$
 ) values show that the proposed materials have very good optoelectronic and nonlinear optical properties. Energies gap, $${E}_{g}$$
 show that the molecules may have semi-conductors properties and hence have applications in the field of optoelectronic devices.

/pdf/effect-of-chlorine-and-bromine-on-the-nonlinear-optical-350m7rzgmc.pdf

Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule: ab-initio and DFT calculations

Ab Initio and DFT Studies on the Donor–Acceptor Molecules 1,2,3-Trihydroxy-9,10-Anthraquinone; 1-(Methylamino)Anthraquinone; 2-Phenyl Quinoxaline and 2-(4-aminophenyl) Quinoxaline

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Ab Initio and DFT Studies on the Donor–Acceptor Molecules 1,2,3-Trihydroxy-9,10-Anthraquinone; 1-(Methylamino)Anthraquinone; 2-Phenyl Quinoxaline and 2-(4-aminophenyl) Quinoxaline