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Enhancement of electronic, photophysical and optical properties of 5,5′-Dibromo-2,2′-bithiophene molecule: new aspect to molecular design

I. Muz M. Kurban
Opto-Electronics Review | 2019 | vol. 27 | No 2 | 113-118
Keywords Boron doping Bandgap Electronic structure Kick algorithm TDDFT
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Abstract

The aims of this study were to enhance electronic, photophysical and optical properties of molecular semiconductors. For this purpose, the isomers of the B-doped molecule (5,5′-Dibromo-2,2′-bithiophene) have been investigated by density functional theory (DFT) based on B3LYP/6-311++G** level of theory. The isomers were first calculated using kick algorithm. The most stable isomers of the B-doped molecule are presented depending on the binding energy, fragmentation energy, ionization potential, electron affinity, chemical hardness, refractive index, radial distribution function and HOMO-LUMO energy gap based on DFT. Ultraviolet-visible (UV–vis) spectra have been also researched by time-dependent (TD) DFT calculations. The value of a band gap for isomer with the lowest total energy decreases from 4.20 to 3.47 eV while the maximum peaks of the absorbance and emission increase from 292 to 324 nm and 392 to 440 nm with boron doped into 5,5′-Dibromo-2,2′-bithiophene. Obtained results reveal that the B-doped molecule has more desirable optoelectronic properties than the pure molecule.

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Authors and Affiliations

I. Muz
M. Kurban

Electronic structure, stability, and strength of Cu–NiAl alloys: Experiment and DFT investigation

Zakaryaa Zarhri
Opto-Electronics Review | 2022 | 30 | 2 | e141707 | DOI: 10.24425/opelre.2022.141707
Keywords mechanical properties electronic structure DFT study Cu-doped nickel aluminide formation energy
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Abstract

In this study, the copper doping effect on the NiAl structural stability, strength, and electronic structure was investigated. The samples were prepared using induction melting at 2073 K. This material presents good mechanical and physical properties such as high-temperature strength, fatigue or impact, and corrosion resistance which meet technical requirements of many applications. The microstructure of the Cu-doped nickel aluminide was studied using a metallurgical microscope and its lattice parameter was also studied and characterized using an X-ray diffractometer for different concentrations of Cu. The lattice constant of the existing phases was calculated, and it was found that the lattice distortion and gamma prime phase energy have high values allowing the increase of the entropy term of the alloy and subsequently increasing its hardness. From the ab-initio calculation, it was determined that the Cu atoms have the Al sites as a preferred site and prefer to bond with Ni atoms which leads to the improvement of the material hardness. Ab-initio density functional theory was applied to study the formation energy that revealed increasing with Cu amount.
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Authors and Affiliations

Zakaryaa Zarhri
1
ORCID: ORCID
  1. CONACYT-Tecnológico Nacional de México/I.T. Chetumal; Insurgentes 330, C.P. 77013, Chetumal, Quintana Roo, Mexico

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