DFT calculation of the electronic and optical properties of Ag2PdO2 from X-ray and neutron crystallographic data

The lithium-cobalt oxide LixCoO2 is a promising candidate as highly active cathode material of lithium ion rechargeable batteries. The crystalline-layered lithium cobaltite has attracted increased attention due to recent discoveries of some extraordinary properties such as unconventional transport and magnetic properties. Due to layered crystal structure, Li contents (x) in LixCoO2 might play an important role on its interesting properties. LiCoO2 crystalline cathode material was prepared by using solid-state reaction synthesis, and then LixCoO2 (x<1) has been synthesized by deintercalation of produced single-phase powders. Structure and morphology of the synthesized powders were investigated by X-ray diffraction (XRD), Infrared spectroscopy, Impedance analyzer etc. The influence of lithium composition (x) on structural, electronic and optical properties of lithium cobaltite was studied. Temperature dependent electrical resistivity was measured using four-probe technique. While LixCoO2 with x = 0.9 is a semiconductor, the highly Li-deficient phase (0.75 ? x ? 0.5) exhibits metallic conductivity. The ionic conductivity of LixCoO2 (x = 0.5 1.15) was measured using impedance spectroscopy and maximum conductivity of Li0.5CoO2 was found to be 6.5×10-6 S/cm at 273 K. The properties that are important for applications, such as ionic conductivity, charge capacity, and optical absorption are observed to increase with Li deficiency. Keywords: Calcination; Characterization; Inorganic compounds; Solid-State reaction; X-ray diffraction. © 2014 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.doi: http://dx.doi.org/10.3329/jsr.v6i2.17900 J. Sci. Res. 6 (2), 217-231 (2014)

Download Full-text

Theoretical and experimental study on the electronic and optical properties of K0.5Rb0.5Pb2Br5: a promising laser host material

RSC Advances ◽

10.1039/d0ra00718h ◽

2020 ◽

Vol 10 (19) ◽

pp. 11156-11164 ◽

Cited By ~ 2

Author(s):

Tuan V. Vu ◽

A. A. Lavrentyev ◽

B. V. Gabrelian ◽

Dat D. Vo ◽

Hien D. Tong ◽

...

Keyword(s):

Experimental Study ◽

Optical Properties ◽

Electronic Structure ◽

Host Material ◽

First Principle ◽

X Ray ◽

Electronic And Optical Properties ◽

First Principle Calculations

The data on the electronic structure and optical properties of bromide K0.5Rb0.5Pb2Br5 achieved by first-principle calculations and verified by X-ray spectroscopy measurements are reported.

Download Full-text

Electronic and Optical Properties of Magnesium Phthalocyanine (MgPc) Solid Films Studied by Soft X-Ray Excited Optical Luminescence and X-Ray Absorption Spectroscopies

Journal of the American Chemical Society ◽

10.1021/ja803063b ◽

2008 ◽

Vol 130 (39) ◽

pp. 13008-13012 ◽

Cited By ~ 8

Author(s):

N. Peltekis ◽

B. N. Holland ◽

S. Krishnamurthy ◽

I. T. McGovern ◽

N. R. J. Poolton ◽

...

Keyword(s):

Optical Properties ◽

X Ray ◽

Electronic And Optical Properties ◽

Solid Films ◽

Optical Luminescence ◽

X Ray Absorption

Download Full-text

Electronic and optical properties of Er-doped Y2O2S phosphors

Journal of Materials Chemistry C ◽

10.1039/c5tc02665b ◽

2015 ◽

Vol 3 (43) ◽

pp. 11486-11496 ◽

Cited By ~ 11

Author(s):

M. Pokhrel ◽

G. A. Kumar ◽

C.-G. Ma ◽

M. G. Brik ◽

Brian W. Langloss ◽

...

Keyword(s):

Optical Properties ◽

Green Light ◽

X Ray ◽

Electronic And Optical Properties ◽

Er Doped

Green light emitted from Y2O2S:1%Er phosphors after excited with NIR, UV and X-ray sources with emissions spectra under UV and NIR excitations (lower right) and X-ray excitation at different X-ray tube voltages (lower left).

Download Full-text

A comparative study on the electronic and optical properties of Sb-=SUB=-2-=/SUB=-Se-=SUB=-3-=/SUB=- thin film

Физика и техника полупроводников ◽

10.21883/ftp.2017.12.45184.8396 ◽

2017 ◽

Vol 51 (12) ◽

pp. 1673

Author(s):

M. Kamruzzaman ◽

Chaoping Liu ◽

A.K.M. Farid Ul Islam ◽

J.A. Zapien

Keyword(s):

Thin Film ◽

Electron Microscopy ◽

Optical Properties ◽

Band Gap ◽

Annealed Film ◽

Dielectric Constants ◽

Thermal Evaporation Method ◽

X Ray ◽

Electronic And Optical Properties ◽

Vis Spectroscopy

The thin film of Sb2Se3 was deposited by thermal evaporation method and the film was annealed in N2 flow in a three zone furnace at a temperature of 290oC for 30 min. The structural properties were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) and Raman spectroscopy, respectively. It is seen that the as-deposited film is amorphous and the annealed film is polycrystalline in nature. The surface of Sb2Se3 film is oxidized with a thickness of 1.15 nm investigated by X-ray photolecetron spectroscopy (XPS) measurement. Spectroscopic ellipsometry (SE) and UV-vis spectroscopy measurements were carried out to study the optical properties of Sb2Se3 film. In addition, the first principles calculations were applied to study the electronic and optical properties of Sb2Se3. From the theoretical calculation it is seen that Sb2Se3 is intrinsically an indirect band gap semiconductor. Importantly, the experimental band gap is in good agreement with the theoretical band gap. Furthermore, the experimental values of n,k,varepsilon1, and varepsilon2 are much closer to the theoretical results. However, the obtained large dielectric constants and refractive index values suggest that exciton binding energy in Sb2Se3 should be relatively small and an antireflective coating is recommended to enhance the light absorption of Sb2Se3 for thin film solar cells application. DOI: 10.21883/FTP.2017.12.45184.8396

Download Full-text

Structural, Electronic, and Optical Properties of CsPb(Br1−xClx)3 Perovskite: First-Principles Study with PBE–GGA and mBJ–GGA Methods

Materials ◽

10.3390/ma13214944 ◽

2020 ◽

Vol 13 (21) ◽

pp. 4944

Author(s):

Hamid M. Ghaithan ◽

Zeyad. A. Alahmed ◽

Saif M. H. Qaid ◽

Abdullah S. Aldwayyan

Keyword(s):

Optical Properties ◽

First Principles ◽

Blue Shift ◽

X Ray Diffraction ◽

Generalized Gradient ◽

X Ray ◽

Electronic And Optical Properties ◽

Generalized Gradient Approximation ◽

Average Fraction ◽

Experimental Values

The effect of halide composition on the structural, electronic, and optical properties of CsPb(Br1−xClx)3 perovskite was investigated in this study. When the chloride (Cl) content of x was increased, the unit cell volume decreased with a linear function. Theoretical X-ray diffraction analyses showed that the peak (at 2θ = 30.4°) shifts to a larger angle (at 2θ = 31.9°) when the average fraction of the incorporated Cl increased. The energy bandgap (Eg) was observed to increase with the increase in Cl concentration. For x = 0.00, 0.25, 0.33, 0.50, 0.66, 0.75, and 1.00, the Eg values calculated using the Perdew–Burke–Ernzerhof potential were between 1.53 and 1.93 eV, while those calculated using the modified Becke−Johnson generalized gradient approximation (mBJ–GGA) potential were between 2.23 and 2.90 eV. The Eg calculated using the mBJ–GGA method best matched the experimental values reported. The effective masses decreased with a concentration increase of Cl to 0.33 and then increased with a further increase in the concentration of Cl. Calculated photoabsorption coefficients show a blue shift of absorption at higher Cl content. The calculations indicate that CsPb(Br1−xClx)3 perovskite could be used in optical and optoelectronic devices by partly replacing bromide with chloride.

Download Full-text