الفهرس 
Chapter IOnly 14 pages are availabe for public view
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Abstract
First, a combined experimental and computational study of 4-cyanopyranoquinolinedione (CPQ). The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment, HOMO-LUMO energies, ionization energy, electron affinity, global hardness, electronic chemical potential, global electrophilicity index, softness and also first order hyperpolarizability are calculated by DFT/B3LYP utilizing 6-31lG(d,p) basis set. Results showed that the scaled frequencies are in good agreement with expremental values.
Second, the optical properties of 4-cyanopyranoquinolinedione are studied by investigating transmittance (T), reflectance (R), optical constants (n,k), absorption coefficient (α), molar extinction coefficient (ε_molar), oscillator strength (f), electric dipole strength (q^2), energy gap (E_g), single oscillator energy (E_0), dispersion energy (E_d), lattice dielectric constant (ε_L), the real and imaginary parts of dielectric constant (ε_1 and ε_2), volume and surface energy loss functions (VELF and SELF) and real and imaginary parts of optical conductivity ( σ_1 and σ_2).
Third, Also the characterization of Au/CPQ/p-Si/Al heterojunction is investigated: dark and illuminated (I-V) characteristics and transport mechanisms.