First principles studies of band structure and electronic properties of ZnSe

Adetunji, B.I.; Adebambo, Paul O.; Adebayo, G.A.

doi:10.1016/j.jallcom.2011.10.039

Cited by 25 publications

(6 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this study, CASTEP (Cambridge Sequential Total Energy Package), , which employs the density functional theory, was used to provide the molecular structures and electronic properties of various electrocatalysts, including Pt, Zn 3 N 2 , , ZnO, , ZnS, and ZnSe. , The pseudopotential plane-wave method is used, and the exchange–correlation function adopts the Perdew–Burke–Ernzerhof (PBE) functional in the generalized gradient approximation (GGA). , A plane-wave energy cutoff is set to be 380 eV, and the Monkhorst–Pack mesh with 4 × 4 × 5 k points is applied for the Brillouin zone integration. In regard to platinum, the face-centered cubic (FCC) structure belongs to the Fm 3̅ m (225) space group, and has a lattice parameter of a = 3.97 Å (according to Joint Committee on Powder Diffraction Standards, JCPDS card No.…”

Section: Methodsmentioning

confidence: 99%

Electrocatalytic Zinc Composites as the Efficient Counter Electrodes of Dye-Sensitized Solar Cells: Study on the Electrochemical Performances and Density Functional Theory Calculations

Chang

et al. 2015

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

PSS, the optimized concentration of a zinc compound was found to be 10 wt % in all four cases, based on the photovoltaic performances of the corresponding DSSCs. At this concentration (10 wt %), the composites films with Zn3N2 (Zn3N2-10), ZnO (ZnO-10), ZnS (ZnS-10), and ZnSe (ZnSe-10) rendered, for their DSSCs, power conversion efficiencies (η) of 8.73%, 7.54%, 7.40%, and 8.13%, respectively. The difference in the power conversion efficiency is explained based on the electrocatalytic abilities of those composite films as determined by cyclic voltammetry (CV), Tafel polarization plots, and electrochemical impedance spectroscopy (EIS) techniques. The energy band gaps of the zinc compounds, obtained by density functional theory (DFT) calculations, were used to explain the electrocatalytic behaviors of the compounds. Among all the zinc-based composites, the one with Zn3N2-10 showed the best electrocatalytic ability and thereby rendered for its DSSC the highest η of 8.73%, which is even higher than that of the cell with the traditional Pt CE (8.50%). Therefore, Zn3N2 can be considered as a promising inexpensive electrocatalyst to replace the rare and expensive Pt.

show abstract

Section: Methodsmentioning

confidence: 99%

Electrocatalytic Zinc Composites as the Efficient Counter Electrodes of Dye-Sensitized Solar Cells: Study on the Electrochemical Performances and Density Functional Theory Calculations

Chang

et al. 2015

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…More and more attention has been paid to II-IV semiconductor compounds and their alloys due to their important applications in optoelectronic devices and detectors. 1 Zinc-selenide (ZnSe) is a II-IV compound semiconductor with a band gap of 2.70 eV at room temperature and has two well-known structural phases: zinc blend structure and wurtzite structure. 2 ZnSe is commonly used for CO 2 laser focusing lenses, night vision applications, ATR prisms and transmission windows for IR spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

Electronic structures and optical properties of TM (Cr, Mn, Fe or Co) atom doped ZnSe nanosheets

et al. 2015

View full text Add to dashboard Cite

show abstract

“…Yu 104 predicts that CuCrSe 2 adopting a chalcopyrite-type structure will be a ferromagnetic semimetal using GGA in Wien2k. 63,64 Adentuji et al 105 use LDA and GGA in Quantum Espresso 97 to study electronic structure and phonon frequencies of ZnSe. The band gap is corrected using quasiparticle energies due to the known tendency of pure LDA and GGA to underestimate band gaps.…”

Section: Electronic Magnetic and Optical Propertiesmentioning

confidence: 99%