Perylene (C20 H12) is polycyclic aromatic hydrocarbons (PAHs) used in the production of organic field- effect transistors, organic photovoltaic cells, and biosensors. In this work, the molecular geometry, HOMO-LUMO energy gap, global indices, thermodynamic properties, non-linear...
Antimony sulfide (Sb2S3) thin film have received great interests as an absorbing layer for solar cell technology. Electronic and optical properties of Sb2S3 thin films were studied by first principles approach. Highly accurate full-potential linearized augmented plane wave (FP-LA...
Open access
Research Article10.9734/psij/2019/v22i130123
Pyrene (C16H10) is an organic semiconductor suitable for the development of organic light emitting diodes (OLED), organic photovoltaic cells (OPV) and many other electronic components. Ionic and chlorination effects on electronic and non-linear optical properties of pyrene molecu...
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Research Article10.9734/jmsrr/2019/v2i136
Porphyrin is an organic macrocycle compound, with a chemical formular (C20H14N4) it act as important components in various technological application like solar cell, due to their flexibility and low production cost. In this work, DFT and TD-DFT were used to investigate the molecu...
Open access
Research Article10.9734/jenrr/2023/v14i2282
Poly(3-hexylthiophene-2,5-diyl) (P3HT) is a semiconducting polymer that is useful in photoelectric material and can be used as a promising material for applications in solar cells, light-emitting diodes, displays, or other optoelectronic devices In this work, a theoretical study...
Poly(3-hexylthiophene-2,5-diyl) with the acronym P3HT and its derivatives are p-type conjugated semiconductor polymers that have been proved to be good organic semiconductors. They have several applications in many areas, such as photovoltaic systems, organic light-emitting diode...
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Research Article10.9734/jenrr/2022/v12i4243
Poly(3-hexylthiophene-2,5-diyl) (P3HT) and its derivatives are polymer based materials with π conjugation framework. P3HT is useful photoelectric material and can be used in organic semiconductor devices such as PLED, OLED, Nonlinear optical devices and solar cells. In this work,...
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Research Article10.9734/psij/2022/v26i430319
Perylene and its derivatives are some of the promising organic semiconductors. They have found vast applications in many areas such as photovoltaic systems, organic light-emitting diodes, and so on. The instability of organic molecules under ambient conditions is one factor deter...
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Research Article10.9734/psij/2021/v25i830273
Stanene is a 2D hexagonal layer of tin with exceptional electronic and optical properties. However, the semiconductor applications of stanene are limited due to its zero band-gap. However, doping stanene could lead to a band gap opening, which could be a promising material for el...
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Research Article10.9734/psij/2021/v25i430251
Poly(3-octylthiophene-2,5-diyl) denoted as P3OT with a chemical formula (C12H18S)n is an alkylthiophene based conductive polymer with high electroluminescence that is soluble in most of the organic solvents. P3OT is a promising material for applications in solar cells, light-emi...
Rosiglitazone ( C18H19N3O3S ) is an anti-diabetic drug that reduces insulin resistance in patients with type 2 diabetes. The parameters (bond lengths and bond angles), HOMO, LUMO, HOMO-LUMO energy gap, dipole moment, thermodynamic properties, total energy and vibrational frequenc...
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Research Article10.9734/psij/2019/v21i230103
Bismuth telluride (Bi2Te3) thin film has received great interests for laser photonic, optical communication, biomedical imaging, gas sensing and motion detection applications. Therefore, to expose its hidden potentials, detailed knowledge of its optoelectronic properties at the l...
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Research Article10.9734/jmsrr/2019/v2i140
Tetrathiafulvalene (C6H4S4) is an organosulfur compound used in the manufacture of organic optoelectronic materials. Restricted Hartree-Fock (RHF) and Density Functional Theory (DFT) were employed for the study of the optimized molecular structure of TTF using different basis set...
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Research Article10.9734/jenrr/2022/v10i430262
Nano-magnetic particles are significantly finding applications in environmental remediation. This work studied the magnetic properties of Co and Zn nano-ferrites, CoFe2O4 and ZnFe2O4 respectively, with considerations for the properties that are desirable for oil spill cleanup. Th...
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Research Article10.9734/ajr2p/2021/v5i330164
Perylene (C20H12) is an important member of the polycyclic aromatic hydrocarbons (PAHs) that has a wide applications such as organic photovoltaic cells, field effect transistors and biosensors. Optimized bond lengths and bond angles, HOMO-LUMO energy gap, global chemical indices,...