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- Title
Computational determination of the electronic structure, optoelectronics, thermodynamics and nonlinear optical properties of undoped and doped pentacene and tetracene.
- Authors
Tsague, L. Fomekong; Ejuh, G. W.; Ndjaka, J. M. B.
- Abstract
The electronic structure, dipole moment (µ), average polarizability (< α >), anisotropie (Δα), first molecular hyperpolarizability (βmol), molar refractivity (κ) , HOMO energy (EHOMO), LUMO energy (ELUMO), energy gap (Egap), ionization potential (IP), electron affinity (EA), electronegativity (ς) , chemical potential (δ) , chemical hardness (ϑ) , chemical softness (σ) , and electrophilicity index (ω) , , total electronic energy (E0), zero point vibrational energy (zpve), thermal energy (E), Molar heat capacity at constant volume (CV), entropy (S), total electronic energy without Zero point correction (E1), total electronic energy with Zero point correction (E2), total electronic energy with thermal Energies (E3), total electronic energy with Enthalpies (E4), total electronic energy with thermal free Energies (E5), Volume (V), average Electric field (E), Polarization density (P), electric susceptibility (χ), relative dielectric constant (ɛr), dielectric constant (ɛ), refractive index (ɳ) and displacement vector (D) of doped and undoped pentacene and petracene have been determined by using Restricted Hartree–Fock (RHF), and Density Functional Theory (DFT) methods (B3LYP, WB97XD and BPBE) with the cc-PVDZ basis set. The aim of this work is to research new materials that can have applications in the fields of linear and nonlinear optics, electronics and optoelectronics. The results obtained from B3LYP, WB97XD and BPBE level show that the molecules are good semiconductor with very good optoelectronic properties and may have application in photonic, electronic, optoelectronics, organic light-emitting diode (OLEDs) and thin films. The large values of the refractive index (ɳ) and electric susceptibility (χ) of these molecules allow us to conclude that these molecules have good linear and nonlinear optical, electronic optoelectronic and photonic applications.
- Subjects
THERMODYNAMICS; OPTICAL properties; ZERO point energy; ELECTRONIC structure; PENTACENE; OPTOELECTRONICS; POLARIZABILITY (Electricity); NONLINEAR optical spectroscopy
- Publication
Optical & Quantum Electronics, 2022, Vol 54, Issue 9, p1
- ISSN
0306-8919
- Publication type
Article
- DOI
10.1007/s11082-022-03963-7