Density functional studies of magneto-optic properties of CdCoS

Iqbal, Rashid; Khan, Imad; Aliabad, H. A. Rahnamaye; Ali, Zahid; Ahmad, Iftikhar

doi:10.1016/j.jmmm.2013.09.016

Cited by 13 publications

(8 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Though the bandgap bowing parameter is previously calculated both experimentally [16] and theoretically [20], both have ambiguous results and suggested further investigations of the bowing parameter. In the present theoretical work we calculate the bowing parameter by using (1) and quadratic fit equation, that is, (2) as given below [31]:…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…Solar radiations are widely spread, environment-friendly, and permanent natural source of energy. Different techniques such as photochemical, photothermal, and photoelectrical conversions are being used to convert sunlight into other forms of energies [1]. The concept of intermediate band solar cell (IBSC) materials has attracted great attention for efficient solar energy convergence [2][3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

Khan¹,

Khan²,

Iqbal³

et al. 2016

Journal of Chemistry

Self Cite

View full text Add to dashboard Cite

We communicate theoretical results of the structural, electronic, and optical properties ofZnOxTe1-x(0≤x≤1) in the zincblende structure. The calculations are performed using full potential linearized augmented plane waves (FP-LAPW) method, based on density functional theory (DFT). The structural properties are calculated with simple GGA (PBEsol), while the electronic and optical properties are calculated using mBJ-GGA. The mBJ-GGA is used to properly treat the active d-orbital in their valence shell. The ZnOTe alloy is highly lattice mismatched and consequently the lattice constants and bulk moduli largely deviate from the linear behavior. The calculated bandgaps are in agreement with the experimentally measured values, where the nature of bandgaps is direct for the whole range ofxexcept atx=0.25. We also calculate the bandgap bowing parameter from our accurate bandgaps and resolve the existing controversy in this parameter.

show abstract

Section: Electronic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

Khan¹,

Khan²,

Iqbal³

et al. 2016

Journal of Chemistry

Self Cite

View full text Add to dashboard Cite

show abstract

“…The exchange and correlation functional are treated with the generalized gradient approximation (GGA-PBEsol) for structural properties and for electronic structures GGA+ modified Becke-Johnson (mBJ) exchange potential [26] is used to obtain selfconsistency. The GGA-mBJ exchange potential is well known for its exceptional results for the band gaps of II-VI semiconductors [9,11,[27][28][29][30][31].…”

Section: Details Of Calculationsmentioning

confidence: 99%

“…Therefore, a more reasonable approach which can efficiently treat 3d, 4d and 5d electrons is needed for the study of these compounds. In order to resolve this critical issue and to accomplish reasonable theoretical results, we use modified Becke and Johnson exchange potential [26] in the present work, which is a tested reliable theoretical tool for the calculation of band gaps of similar compounds [9,11,[27][28][29][30][31].…”

Section: Introductionmentioning

confidence: 99%

Structural and optoelectronic properties of Mg substituted ZTe (Z=Zn, Cd and Hg)

Khan

Subhan

Ahmad

et al. 2015

Journal of Physics and Chemistry of Solids

Self Cite

View full text Add to dashboard Cite

“…Strategies to improve the photocatalytic performance and stability may be grouped into four directions: (1) nanostructure engineering in order to make different morphologies such as nanowires, , nanobelts, nanorods, , and nanospheres; − (2) surface modification with organic compounds to eliminate trap states; , (3) hybrid semiconductor systems (heterojunctions) to decrease photogenerated electron–hole pair recombination rates; − and (4) solid solutions to tune its chemical and electronic properties by the addition of other elements. In that regard and in the case of CdS, Mn and Fe ions were added in order to enhance its magnetic properties, , Co ions to improve its magnetic and optical performance, , and Zn and Pb ions to enhance its photocatalytic and optical properties. − …”

Section: Introductionmentioning

confidence: 99%

Relationship between the Photocatalytic Hydrogen Ion Reduction and Charge Carrier Dynamics of Pt/Cd_1–xNi_xS Catalysts

et al. 2019

View full text Add to dashboard Cite

The performance of a semiconductor photocatalyst is affected by bulk and surface doping because of changes in the charge carrier dynamics. Finding relationships between these changes upon doping and catalytic performance offers needed information for the fundamental understanding of the overall catalytic reaction. In this work, the electron transfer for the hydrogen ion reduction reaction over a prototype Pt/CdS catalyst doped with Ni2+ cations (Cd0.99Ni0.01S) was studied using fs-pump probe transient absorption spectroscopy (TAS) under photocatalytic reaction conditions. Cd0.99Ni0.01S is composed of both hexagonal and cubic phases (X-ray diffraction) with average particles of 7 nm in size (transmission electron microscopy). TAS of Cd0.99Ni0.01S in the presence and absence of a hole scavenger (benzyl alcohol) and in the presence and absence of Pt particles helped to further probe into the origin of the two most pronounced transient signals in the 400–800 nm range. These are the ground-state bleaching at ca. 480 nm and the photoinduced absorption signal at ca. 600 nm. The first is largely linked to electron de-excitation lifetime and the latter to hole lifetime. From the decay kinetics under catalytic reaction conditions, it was possible to compute for the charge transfer yields (ϕ) from the semiconductor to the Pt metal particles (electron transfer) and from the benzyl alcohol to the semiconductor (hole trapping). The rate of the photocatalytic hydrogen production shows a positive relationship with the decay kinetics obtained by fs-pump probe measurements. While the photocatalytic reaction rates were found to be constant for successive runs, X-ray photoelectron spectroscopy Pt 4f and Ni 2p lines of the used catalyst showed a decrease in their content. Thus, care needs to be taken when relying solely on reaction rate measurements to test for catalytic stability.

show abstract

Density functional studies of magneto-optic properties of CdCoS

Cited by 13 publications

References 21 publications

The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

Structural and optoelectronic properties of Mg substituted ZTe (Z=Zn, Cd and Hg)

Relationship between the Photocatalytic Hydrogen Ion Reduction and Charge Carrier Dynamics of Pt/Cd_1–xNi_xS Catalysts

Contact Info

Product

Resources

About

Density functional studies of magneto-optic properties of CdCoS

Cited by 13 publications

References 21 publications

The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

Structural and optoelectronic properties of Mg substituted ZTe (Z=Zn, Cd and Hg)

Relationship between the Photocatalytic Hydrogen Ion Reduction and Charge Carrier Dynamics of Pt/Cd1–xNixS Catalysts

Contact Info

Product

Resources

About

Relationship between the Photocatalytic Hydrogen Ion Reduction and Charge Carrier Dynamics of Pt/Cd_1–xNi_xS Catalysts