Effect of partial substitution of iron by tungsten on the crystal structure and electronic properties of WB3

León-Flores, J.; Rosas-Huerta, J.L.; Romero, M.; Pérez-Mazariego, J.L.; Gómez, R.; Arenas-Alatorre, Jesús; Escamilla, R.

doi:10.1016/j.physb.2020.412026

Cited by 4 publications

(2 citation statements)

References 53 publications

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“…The commercial ZnO NPs binding energy region is in good concordance with those values reported in NIST [69] 1044.7 eV (2p 1/2 ) and 1021.5 eV (2p 3/2 ). However, for the black ZnO NPs in the 2p core-level region it is observed the presence of a small shift into higher energies; compared against the commercial zinc oxide nanoparticles, and being indicative of an electronic density redistribution around the Zn atoms [70][71][72] supporting the assumption of vacancies in the black ZnO, as HRTEM results suggested and as it was previously reported in similar works for black ZnO [42,48,49].…”

Section: Resultssupporting

confidence: 71%

Black ZnO nanoparticles synthesized by a green chemistry process

León-Flores,

Melo-Uscanga,

Pérez-Mazariego

et al. 2024

Nano Ex.

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The green chemistry synthesis has acquired importance in recent years because of the avoidance of hazardous byproducts. In the present work, black ZnO nanoparticles were synthesized by a combustion green chemistry process using coffee extract as a reducer agent and stabilizer of the reaction. The preponderance size distribution of the black ZnO nanoparticles was found between 15 and 30 nm. High-resolution transmission electron microscopy shows distorted regions from the atomic column, while the estimated energy band gap measured by UV-Vis spectroscopy is 2.22 eV, which is a 30% value below the typical band gap for bulk ZnO. XPS measurements display a shift in the binding energy of the black ZnO compared against commercial ZnO. From the experimental evidence, it is proposed that the black color of the zinc oxide was a consequence of vacancies in the ZnO structure. Vacancies in the structure were modeled theoretically by considering a variation in the Coulomb interaction between Zn – O atoms by applying the Hubbard + U DFT approximation. The theoretical electronic distribution of the vacant ZnO was compared with experimental results obtained by Raman, FTIR and the experimental profile of the valence band region. These results open the exploration of green synthesized black zinc oxide nanoparticles to many technological applications.

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Section: Resultssupporting

confidence: 71%

Black ZnO nanoparticles synthesized by a green chemistry process

León-Flores,

Melo-Uscanga,

Pérez-Mazariego

et al. 2024

Nano Ex.

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“…Boron-based materials have received particular attention because of their interesting physical properties as high hardness materials with potential applications such as scratching, polishing and cutting tools [1,2]. In transition metal-boron materials such as ReB 2 , MoB 3 , WB 3 , TaB 3 , OsB 2 or MnB 4 ; their hardness behavior is understood by the sigma bonding interaction between boron atoms (s and p orbitals) and the electronic density distribution of the transition metal (d orbital population) where a typical threshold in hardness occurs due to the presence of ionic and metallic contributions between boron and metal transition atoms [1][2][3][4][5][6][7][8][9]. When boron is bonded with nitrogen, it forms the cubic boron nitride phase (c-BN), one of the hardest materials.…”

Section: Introductionmentioning

confidence: 99%

Structural, mechanical and optoelectronic properties of B₆X (X = Se, S) chalcogenides under hydrostatic pressure

et al. 2023

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Structural, mechanical and optoelectronic properties of B6Se and B6S chalcogenides under hydrostatic pressure were studied by the HSE06 hybrid functional in the DFT approach. The calculation results show that both materials preserve a high hardness behavior with a slight decrease of around 11% in the Vickers hardness, from zero to 100 GPa of external hydrostatic pressure. The electronic band structures show that B6Se and B6S chalcogenides have a semiconductor behavior with an electronic bandgap of 3.89 eV and 3.77 eV at zero GPa, respectively; this decreases 30% when 100 GPa of external pressure is applied. The optoelectronic properties evidence the possible modulation of the electronic band gap by the appliance of pressure as well as the refractive index in the visible region from n(ω)=2.8 to n(ω)=4.4 while the absorption coefficient suggest the potential applicability of both chalcogenides under extreme pressure conditions as UV sensors in an interval from 7.5 eV to 30 eV

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Pressure effect on the mechanical and electronic properties of the tungsten triboride doped with iron: a first-principles study

et al. 2020

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Effect of partial substitution of iron by tungsten on the crystal structure and electronic properties of WB3

Cited by 4 publications

References 53 publications

Black ZnO nanoparticles synthesized by a green chemistry process

Black ZnO nanoparticles synthesized by a green chemistry process

Structural, mechanical and optoelectronic properties of B₆X (X = Se, S) chalcogenides under hydrostatic pressure

Pressure effect on the mechanical and electronic properties of the tungsten triboride doped with iron: a first-principles study

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Effect of partial substitution of iron by tungsten on the crystal structure and electronic properties of WB3

Cited by 4 publications

References 53 publications

Black ZnO nanoparticles synthesized by a green chemistry process

Black ZnO nanoparticles synthesized by a green chemistry process

Structural, mechanical and optoelectronic properties of B6X (X = Se, S) chalcogenides under hydrostatic pressure

Pressure effect on the mechanical and electronic properties of the tungsten triboride doped with iron: a first-principles study

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Structural, mechanical and optoelectronic properties of B₆X (X = Se, S) chalcogenides under hydrostatic pressure