scholarly journals Exploring the transposition effects on the electronic and optical properties of Cs2AgSbCl6via a combined computational-experimental approach

2018 ◽  
Vol 6 (5) ◽  
pp. 2346-2352 ◽  
Author(s):  
Jun Zhou ◽  
Ximing Rong ◽  
Maxim S. Molokeev ◽  
Xiuwen Zhang ◽  
Zhiguo Xia
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Experimental Approach ◽  
Double Perovskite ◽  
Defect Model ◽  
Electronic And Optical Properties ◽  
Optical And Electronic Properties

The anti-site defect model was established to investigate transposition influence on the optical and electronic properties of the double-perovskite Cs2AgSbCl6.

Manipulating the optical and electronic properties of MoO3 films through electric-field-induced ion migration

2021 ◽  
Author(s):  
Xiaoxia Wang ◽  
Fanfan Du ◽  
Yingmei Zhang ◽  
Jie Yang ◽  
Xiaoli Li ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Optical Properties ◽  
Electric Field ◽  
Electronic Properties ◽  
Hydrogen Ions ◽  
Lithium Ions ◽  
Ion Migration ◽  
Electronic And Optical Properties ◽  
Acidic Ionic Liquid ◽  
Optical And Electronic Properties

The intercalation of hydrogen ions and lithium ions in MoO3 films is realized by acidic ionic liquid gating, which modifies the electronic and optical properties of MoO3 films, is promising for designing multifunctional devices.

Direct Laser Cooling Schemes for the Triatomic SOH and SeOH Molecules Based on Ab Initio Electronic Properties

2020 ◽  
Author(s):  
Li Liu ◽  
Chuan-Lu Yang ◽  
Zhaopeng Sun ◽  
Meishan Wang ◽  
Xiano-Guang Ma
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Electronic Properties ◽  
Laser Cooling ◽  
Promising Method ◽  
Optical Scheme ◽  
Electronic And Optical Properties ◽  
Cold Molecules ◽  
Direct Laser

The direct laser cooling is a very promising method to obtain cold molecules for various applications. However, a molecule with satisfactory electronic and optical properties for the optical scheme is...

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

Unravelling the correlated electronic and optical properties of BaTaO2N with perovskite-type structure as a potential candidate for solar energy conversion

2014 ◽  
Vol 16 (34) ◽  
pp. 18418-18424 ◽  
Author(s):  
Ahmed M. Hafez ◽  
Noha M. Salem ◽  
Nageh K. Allam
Keyword(s):  
Optical Properties ◽  
Solar Energy ◽  
Energy Conversion ◽  
Electronic Properties ◽  
Type Structure ◽  
Potential Candidate ◽  
Perovskite Materials ◽  
Optical And Electronic Properties ◽  
Perovskite Type ◽  
Perovskite Type Structure

Coupling DFT and FDTD reveals the optical and electronic properties of perovskite materials.

Stabilization of ZnS nanoparticles by polymeric matrices: syntheses, optical properties and recent applications

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64400-64420 ◽  
Author(s):  
Ashish Tiwari ◽  
S. J. Dhoble
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Hybrid Materials ◽  
Optical Studies ◽  
Zns Nanoparticles ◽  
Polymeric Matrices ◽  
Optical And Electronic Properties ◽  
Potential Applications ◽  
Promising Area

ZnS nanocomposites is a promising area of research for designing novel functional hybrid materials due to their unique optical and electronic properties. This review emphasizes on the synthesis, optical studies and potential applications.

First Principles Investigation on the Structural, Electronic and Optical Properties of Amorphous Silica Glass

2017 ◽  
Vol 268 ◽  
pp. 92-96
Author(s):  
R.M. Nor ◽  
S.N.M. Halim ◽  
Mohamad Fariz Mohamad Taib ◽  
M. Kamil Abd-Rahman
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Electronic Properties ◽  
Amorphous Silica ◽  
First Principles ◽  
Glass Structure ◽  
Small Sample ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
Amorphous Quartz

The structural, electronic, and optical properties of an amorphous SiO2 (a-SiO2) model is investigated by using first-principles calculation. Most research works used beta-cristobalite glass structure as a reference to amorphous silica structure. However, only the electronic properties were been presented without any link towards the optical properties. Here, we demonstrate simultaneous electronic and optical properties, which closely matched to a-SiO2 properties by generating small sample of amorphous quartz glass. Using the Rietveld refinement, amorphous silica structure was generated and optimized using density functional theory in CASTEP computer code. A thorough analysis of the amorphous quartz structure obtained from different thermal treatment was carried out. The structure of amorphous silica was validated with previous theoretical and experimental works. It is shown that small sample of amorphous silica have similar structural, electronic and optical properties with a larger sample. The calculated optical and electronic properties from the a-SiO2 glass match closely to previous theoretical and experimental data from others. The a-SiO2 band gap of 5.853 eV is found to be smaller than the experimental value of ~9 eV. This is due to the underestimation and assumption made in DFT. However, the band gap value is in good agreement with the other theoretical works. Apart from the absorption edge at around 6.5 eV, the refractive index is 1.5 at 0eV. Therefore, this atomic structure can served as a reference model for future research works on amorphous structures.

scholarly journals A DFT Study of the Impact of Doping on the Electronic and Optical Properties of Indium Nitride Nanocage

2021 ◽  
Author(s):  
Amarjyoti Das ◽  
Rajesh Kumar Yadav
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Density Functional ◽  
Chemical Potential ◽  
Energy Gap ◽  
Indium Nitride ◽  
Wavelength Region ◽  
Binding Energies ◽  
Electronic And Optical Properties ◽  
The Impact

Abstract Density functional theory (DFT) calculations are used to investigate the structural, electronic, and optical properties of the significant fullerene-like cage of In12N12 nanoclusters with Zn (group II) and Si (group IV) dopants. In terms of formation energies and binding energies, the structural stability of the nanocages were studied. It has been seen that stability of the structure is slightly increases with the inclusion of doping. The study found that both the dopants significantly reduce the energy gap of the In12N12 nanocluster. The electronic properties of the In12N12 nanocluster seems to be sensitive to dopants, and it could be altered by a specific impurity. Moreover, electronic properties such as density of states (DOS) analysis, dipole moment, HOMO energies, LUMO energies, energy gaps, chemical potential, electron affinity, ionization potential, hardness, and electrophilicity index are also discussed. The optical absorption spectra of pure and doped nanocages were computed using TDDFT formalism. The maximum wavelength of the pure In12N12 nanocage is moved towards higher wavelength region within the infrared region after doping with Zn and Si, indicating a redshift.

scholarly journals Optical and electronic properties of lithium thiogallate (LiGaS2): experiment and theory

RSC Advances ◽  
2020 ◽  
Vol 10 (45) ◽  
pp. 26843-26852
Author(s):  
Tuan V. Vu ◽  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
Dat D. Vo ◽  
Pham D. Khang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Theoretical Calculations ◽  
Optical And Electronic Properties

We report the relation between the optical properties and electronic structure of lithium thiogallate (LiGaS2) by performing XPS and XES measurements and theoretical calculations.

Electronic and optical properties of AlN under pressure: DFT calculations

2017 ◽  
Vol 31 (02) ◽  
pp. 1650255
Author(s):  
Sahar Javaheri ◽  
Arash Boochani ◽  
Manuchehr Babaeipour ◽  
Sirvan Naderi
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Dielectric Function ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Zinc Blende ◽  
Rocksalt Phase ◽  
Optical And Electronic Properties ◽  
Theoretical Results

Structural, elastic, optical, and electronic properties of wurtzite (WZ), zinc-blende (ZB), and rocksalt (RS) structures of AlN are investigated using the first-principles method and within the framework of density functional theory (DFT). Lattice parameters, bulk modulus, shear modulus, Young’s modulus, and elastic constants are calculated at zero pressure and compared with other experimental and theoretical results. The wurtzite and zinc-blende structures have a transition to rocksalt phase at the pressures of 12.7 GPa and 14 GPa, respectively. The electronic properties are calculated using both GGA and EV-GGA approximations; the obtained results by EV-GGA approximation are in much better agreement with the available experimental data. The RS phase has the largest bandgap with an amount of 4.98 eV; by increasing pressure, this amount is also increased. The optical properties like dielectric function, energy loss function, refractive index, and extinction coefficient are calculated under pressure using GGA approximation. Inter-band transitions are investigated using the peaks of imaginary part of the dielectric function and these transitions mainly occur from N-2[Formula: see text] to Al-3[Formula: see text] levels. The results show that the RS structure has more different properties than the WZ and ZB structures.

scholarly journals Magnetic, electronic, and optical properties of double perovskite Bi2FeMnO6

APL Materials ◽  
2017 ◽  
Vol 5 (3) ◽  
pp. 035601 ◽  
Author(s):  
Towfiq Ahmed ◽  
Aiping Chen ◽  
Dmitry A. Yarotski ◽  
Stuart A. Trugman ◽  
Quanxi Jia ◽  
...  
Keyword(s):  
Optical Properties ◽  
Double Perovskite ◽  
Electronic And Optical Properties
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