Quasiparticle optoelectronic properties of pure and doped indium oxide

Aliabad, H. A. Rahnamaye; Asadi, Y.; Ahmad, Iftikhar

doi:10.1016/j.optmat.2012.02.038

Cited by 13 publications

(8 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…They severely underestimate the bandgaps of semiconductors . However, for prediction of accurate bandgap, the expensive approximations, including the time‐dependent DFT, GW approximation, and modified Becke‐Johnson (MBJ) potentials, are used. The muffin‐tin radii for Fe, C, and H are selected in such way that no charge leakage from the core is taken place and the total energy is converged.…”

Section: Computational Detailsmentioning

confidence: 99%

Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Aliabad

Chahkandi

2017

Z. Anorg. Allg. Chem.

View full text Add to dashboard Cite

Structural and optoelectronic properties of ferrocene (FeC10H10) using various exchange correlation potentials including Spin Polarized Generalized Gradient Approximation (SPGGA), Hybrid Density Functional Theory (SPHYB‐DFT), and hybrid density functional Becke3LYP are investigated. Obtained bandgap by the SPHYB‐DFT and SPGGA methods show consistency with the experiment, that are indirect and direct, respectively. The cell size effects on physical properties of ferrocene studied about two types of its lattice parameters (I and II). The calculated results reveal that the cell size and the lattice parameters have a remarkable effect on optoelectronic and magnetic properties of ferrocene. However, there is no significant difference between I and II within molecular, structural and charge transitions in calculating UV/Vis spectrum. The calculated electronic absorption spectrum is in good agreement with experiment, in which two major electron‐transition bands derived from d–d (n → n*) and n → π* metal to ligand. NBO analyses show that there are strong donor‐acceptor interactions between central Fe atoms and cyclopentadienyl (Cp) rings that these results are in close agreement with contour plots of charge densities for prediction of the strong covalent bond between C and Fe. The optoelectronic properties of ferrocene predict that it can be efficiently used in the semiconductor devices.

show abstract

Section: Computational Detailsmentioning

confidence: 99%

Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Aliabad

Chahkandi

2017

Z. Anorg. Allg. Chem.

View full text Add to dashboard Cite

show abstract

“…The mBJ enhances the intensity of the atomic states as compared to GGA. This is due to the fact that the mBJ is the modified Becke‐Johnson exchange potential plus GGA correlation and it allows the calculation of the band structures and optical properties with accuracy similar to very expensive GW calculations and is closer to experiment …”

Section: Resultsmentioning

confidence: 99%

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

Aliabad

Vaezi

Basirat

et al. 2017

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

The electronical and optical properties of CdGa 2 S 4 under high pressures were studied using the full potential linearized augmented plane wave (FP-LAPW) method within the GGA and mBJ exchange correlation potentials from 0.0 to 16.92 GPa. The obtained results show that the lattice constants, bandgap values, and optoelectronic properties are sensitive to applied external pressures. The mBJ results indicate that the bandgap increases and the static dielectric con-* Dr. H. A. Rahnamaye Aliabad 839 stants decrease with increasing the pressure. The two none zero dielectric tensor components show considerable anisotropy between the perpendicular and parallel components. The maximum absorption for x direction in all pressures takes place in vacuum UV region. Also, the plasma frequency shifts to the higher energies with increasing the pressure for application in optical devices. The calculated results by mBJ are in close agreement with the experimental values.

show abstract

“…In the discussion of chemical bonding using DFT, the electron density is the key quantity and various schemes would be deduced considering this quantity [39]. Moreover, in the primarily principal calculations, electron density plays an important role in the explanation of physical and chemical properties of a condensed material [40]. The carbon-carbon and iron-carbon bond distances for ferrocene were experimentally obtained as 1.403 and 2.045 Å , respectively [41]; whereas the C-C and Fe-C bond distances of 1.421 and 2.059 Å , respectively, were achieved in this theoretical research.…”

Section: Electron Densitymentioning

confidence: 99%

“…EEL can arise from the excitation energy needed for a single electron or collective excitation of the valence electrons to the upper levels. This significant physical parameter is mainly dependent on local changes in the electronic structure of materials [40,57].…”

Section: Electron Energy Loss Spectroscopymentioning

confidence: 99%

Ab initio studies of optoelectronic properties of fluorine-substituted ferrocene

2015

View full text Add to dashboard Cite

Structural and optoelectronic properties of ferrocene and some derivatives (Fe C 10 X 10 , X = H, F) have been investigated by density functional theory. The full potential linearized augmented plane wave including generalized gradient approximation was used in this study. Since the ferrocene family has appealing photochemical and electrochemical properties, they have been extensively used in electronic and photonic industries. The current study accomplishes the electron density, density of states, and optical calculations. We have found that the optoelectronic properties of ferrocene change under substitution of hydrogen with fluorine. Band gaps of 2.72 and 0.92 eV were obtained for FeC 10 H 10 and FeC 10 F 10 , respectively. The band gap was obviously reduced for the full fluorine-substituted ferrocene compared with the unsubstituted one, which exhibited an increase in the charge transfer properties. Results of the optical calculations also confirm these findings.

show abstract

Quasiparticle optoelectronic properties of pure and doped indium oxide

Cited by 13 publications

References 27 publications

Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

Ab initio studies of optoelectronic properties of fluorine-substituted ferrocene

Contact Info

Product

Resources

About

Quasiparticle optoelectronic properties of pure and doped indium oxide

Cited by 13 publications

References 27 publications

Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Comprehensive SPHYB and B3LYP-DFT Studies of Two Types of Ferrocene

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa2S4 by DFT Approaches

Ab initio studies of optoelectronic properties of fluorine-substituted ferrocene

Contact Info

Product

Resources

About

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches