Determination of Structural Properties of Some Important Polymers Used as Interfacial Layer in Fabrication of Schottky Barrier Diodes (SBDs)

Abstract

In this study, structural, electronic and thermal properties of important polymers such as Perylene (PER), Polypyrrole (PPy) and Polyvinyl alcohol (PVA) commonly used in the production of metal-polymer-semiconductor (MPS) type Schottky Barrier Diodes (SBDs) were determined. Since the opto-electronic properties of the materials depend on the electronic band gap, the High Occupied Molecular Orbital (HOMO) and Low Unoccupied Molecular Orbital (LUMO) energies for the polymeric structures and the gap between of energy levels were calculated. In addition, entropy, heat capacity and total thermal energy values were calculated over a wide temperature range and it was determined how thermochemical properties of polymers were affected with temperature. The obtained results showed that while PER has a planar structure, PPy and PVA has a non-planar structure. PER also has the highest chemical reactivity among the polymers examined with large band gap calculated as 3.03 eV. In addition, thermochemical parameters of all polymers increase with increasing temperature almost as linearly.

Electrical and Photodetector Characteristics of Schottky Structures Interlaid with P(EHA) and P(EHA-co-AA) Functional Polymers by the iCVD Method

“…Especially, the HOMO–LUMO band gap is a significant parameter for the determination of molecular electrical transport. In computational quantum chemistry, the energy of HOMO stands for the ionization potential and the energy of LUMO stands for the electron affinity . Moreover, it can be said that a molecule with a high HOMO–LUMO energy gap has a high kinetic stability and low chemical reactivity.…”

“…In computational quantum chemistry, the energy of HOMO stands for the ionization potential and the energy of LUMO stands for the electron affinity. 34 Moreover, it can be said that a molecule with a high HOMO–LUMO energy gap has a high kinetic stability and low chemical reactivity. The calculated LUMO energies of the polymers are −0.28 eV for P(EHA) and −0.32 eV for P(EHA- co -AA).…”

The Electrical and Photodetector Characteristics of the Graphene:PVA/p-Si Schottky Structures Depending on Illumination Intensities

“…Furthermore, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were calculated for PVA. The HOMO energy corresponds to the ionization potential, while the LUMO energy corresponds to electron affinity . The calculation of the energy gap between HOMO and LUMO is crucial for detecting molecular electrical transport.…”

Role of graphene nanoparticles on the electrophysical processes in PVP and PVP:ZnTiO3 polymer layers at Schottky diode (SD)

“…This gap is an important indicator for the detection of the molecular electrical transport. In addition, the energy of HOMO refers to the ionization potential and the energy of LUMO refers to the electron affinity [42]. The calculated energies of PVP are −0.42 eV for LUMO and −6.73 eV for LUMO.…”

“…It should be noted that several different sources lead to the R s and they can be listed as the ohmic and rectifier or Schottky contact created on the semiconductor layer, dust and dirt remaining between the contacts in the cleaning step of manufacture procedures, semiconductor bulk resistance, and the largely inhomogeneous distribution of dopant atoms at the semiconductor layer [1,[40][41][42][43][44]. Besides, the R sh might be formed by the leakage of oxide/current ways across the interlayer, patches from the probe wire to the ground, and some imperfections in the contact area [45][46][47][48][49].…”