scholarly journals Electronic and optical properties of Cu2XSnS4 (X = Be, Mg, Ca, Mn, Fe, and Ni) and the impact of native defect pairs

2017 ◽  
Vol 121 (20) ◽  
pp. 203104 ◽  
Author(s):  
Rongzhen Chen ◽  
Clas Persson
Keyword(s):  
Optical Properties ◽  
Native Defect ◽  
Electronic And Optical Properties ◽  
The Impact

The impact of endohedral atoms on the electronic and optical properties of Au25(SR)18 and Au38(SR)24

2016 ◽  
Vol 18 (46) ◽  
pp. 31419-31423 ◽  
Author(s):  
A. Muñoz-Castro
Keyword(s):  
Optical Properties ◽  
Electronic And Optical Properties ◽  
The Impact

Analysis of the endohedral atom role allows to rationalize their versatility as nanomaterials.

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.

Pressure-dependent structural, electronic and optical properties of ZnO with native defect: A first-principles study

2016 ◽  
Vol 30 (27) ◽  
pp. 1650275 ◽  
Author(s):  
Yonghong Hu ◽  
Caixia Mao ◽  
Shengli Zhang ◽  
Bo Cai
Keyword(s):  
Optical Properties ◽  
Energy Range ◽  
First Principles ◽  
Electronic Structures ◽  
Calculated Result ◽  
Extreme Value ◽  
Native Defect ◽  
Research Results ◽  
Electronic And Optical Properties ◽  
O Vacancy

Defects are usually unavoidable in lattices and have great impacts on the electronic structures, which can also be adjusted by pressure. Here, we report a systemic first-principles investigation on the pressure-dependent electronic and optical properties of wurtzite ZnO containing O vacancy or Zn interstitial. The pressure is loaded in the range of 0–12 GPa. The calculated result shows that the top valence bandwidth of ZnO materials varies with the pressure loaded. In particular, the top valence bandwidth of ZnO with O vacancy under about 5 GPa gets an extreme value. Meanwhile, it is also found that there are different energy shifts in the optical spectrums with the increase of pressure. The influence of increasing pressure on the optical properties of ZnO containing Zn interstitial is found to be notable, especially in the energy range of 3.0–4.7 eV. So the electronic and optical properties of ZnO with native defect may be tuned through changing the pressure. Our research results may provide important references to the choice and production of ZnO-based ultraviolet photoelectric materials.

scholarly journals Exploring organic semiconductors in solution: the effects of solvation, alkylization, and doping

2021 ◽  
Author(s):  
Jannis Krumland ◽  
Ana Maria Valencia ◽  
Caterina Cocchi
Keyword(s):  
Optical Properties ◽  
Organic Semiconductors ◽  
First Principles ◽  
Electronic And Optical Properties ◽  
The Impact

We analyze the impact and the interplay of solvation, alkylization, and doping on the structural, electronic, and optical properties organic semiconductors modeled from first principles.

The impact of low symmetry on the electronic and optical properties of quantum wires

2000 ◽  
Vol 52 (4) ◽  
pp. 420-426 ◽  
Author(s):  
M. A Dupertuis ◽  
E Martinet ◽  
D. Y Oberli ◽  
E Kapon
Keyword(s):  
Optical Properties ◽  
Quantum Wires ◽  
Electronic And Optical Properties ◽  
The Impact ◽  
Low Symmetry

scholarly journals Impact of alloy fluctuations and Coulomb effects on the electronic and optical properties of c-plane GaN/AlGaN quantum wells

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
A. A. Roble ◽  
S. K. Patra ◽  
F. Massabuau ◽  
M. Frentrup ◽  
M. A. Leontiadou ◽  
...  
Keyword(s):  
Optical Properties ◽  
Quantum Well ◽  
Quantum Wells ◽  
Three Dimensional ◽  
Growth Direction ◽  
Electronic And Optical Properties ◽  
Exciton Localization ◽  
Peak Energy ◽  
Coulomb Effects ◽  
The Impact

AbstractWe report on a combined theoretical and experimental study of the impact of alloy fluctuations and Coulomb effects on the electronic and optical properties of $$c$$c-plane GaN/AlGaN multi-quantum well systems. The presence of carrier localization effects in this system was demonstrated by experimental observations, such as the “S-shape” temperature dependence of the photoluminescence (PL) peak energy, and non-exponential PL decay curves that varied across the PL spectra at 10 K. A three-dimensional modified continuum model, coupled with a self-consistent Hartree scheme, was employed to gain insight into the electronic and optical properties of the experimentally studied $$c$$c-plane GaN/AlGaN quantum wells. This model confirmed the existence of strong hole localization arising from the combined effects of the built-in polarization field along the growth direction and the alloy fluctuations at the quantum well/barrier interface. However, for electrons these localization effects are less pronounced in comparison to the holes. Furthermore, our calculations show that the attractive Coulomb interaction between electron and hole results in exciton localization. This behavior is in contrast to the picture of independently localized electrons and holes, often used to explain the radiative recombination process in $$c$$c-plane InGaN/GaN quantum well systems.

ELECTRONIC AND OPTICAL PROPERTIES OF QUASIPERIODIC FIBONACCI SUPERLATTICES

1987 ◽  
Vol 48 (C5) ◽  
pp. C5-529-C5-532 ◽  
Author(s):  
F. LARUELLE ◽  
V. THIERRY-MIEG ◽  
M. C. JONCOUR ◽  
B. ETIENNE
Keyword(s):  
Optical Properties ◽  
Electronic And Optical Properties
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