scholarly journals Study the Influence of High Pressure on the Optical and Electronic Properties of Composite ZnO Using (DFT-GGA)

2021 ◽  
Vol 30 (4) ◽  
pp. 22-31
Author(s):  
Ahmed Shihatha ◽  
Abdulhadi Ghaleb ◽  
Rafea Munef
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Optical And Electronic Properties

High Pressure Studies on the Optical and Electronic Properties of Para -Terphenyl

2002 ◽  
Vol 22 (1) ◽  
pp. 105-109 ◽  
Author(s):  
P. Puschnig ◽  
G. Heimel ◽  
K. Weinmeier ◽  
R. Resel ◽  
C. Ambrosch-Draxl
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
High Pressure Studies ◽  
Optical And Electronic Properties

scholarly journals High-pressure characterization of the optical and electronic properties of InVO4, InNbO4, and InTaO4

2019 ◽  
Vol 1 (5) ◽  
Author(s):  
P. Botella ◽  
D. Errandonea ◽  
A. B. Garg ◽  
P. Rodriguez-Hernandez ◽  
A. Muñoz ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Optical And Electronic Properties

scholarly journals First-Principles Study on Optic-Electronic Properties of Charge-Ordered Indium Halide Perovskite Cs2In(I)In(III)Cl6 at High Pressure

2021 ◽  
Vol 3 ◽  
Author(s):  
Yajing Wang ◽  
Shunwei Yao ◽  
Xiaolin Liu ◽  
Guohong Chen ◽  
Lin Peng
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Electron Excitation ◽  
Optical Absorption Coefficient ◽  
Pentagonal Bipyramid ◽  
Optical And Electronic Properties ◽  
Halide Perovskites ◽  
Halide Perovskite ◽  
A Charge ◽  
Peak Value

Using the first principle method we studied, theoretically and in detail, the structural, optical, and electronic properties of a charge-ordered indium halide perovskite Cs2In(I)In(III)Cl6 at high pressure. In this structure, In1, In2, and In3 are octahedrally coordinated, whereas In4 is at the center of a pentagonal bipyramid. The charge of In on In1 and In2 sites can be assigned to 3+, while In+ occupies In3 and In4 sites. The results indicated that the band gap decreases, and the electron excitation produces the red-shift of peak value of optical absorption coefficient in visible and infrared regions with increasing pressure, and the reflectivity decreases in visible and infrared regions with increasing pressure. These theoretical results provide a basis for designing related inorganic halide perovskites.

scholarly journals Tuning Optical and Electronic Properties in Low-Toxicity Organic–Inorganic Hybrid (CH3NH3)3Bi2I9 under High Pressure

2019 ◽  
Vol 10 (8) ◽  
pp. 1676-1683 ◽  
Author(s):  
Long Zhang ◽  
Chunming Liu ◽  
Yu Lin ◽  
Kai Wang ◽  
Feng Ke ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Inorganic Hybrid ◽  
Optical And Electronic Properties ◽  
Low Toxicity

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

2019 ◽  
Author(s):  
Yachu Du ◽  
Kyle Plunkett
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Model Systems ◽  
Redox Potentials ◽  
Dimer Model ◽  
Optical And Electronic Properties ◽  
Polycyclic Aromatic

We show that polycyclic aromatic hydrocarbon (PAH) chromophores that are linked between two five-membered rings can access planarized structures with reduced optical gaps and redox potentials. Two aceanthrylene chromophores were connected into dimer model systems with the chromophores either projected outward (2,2’-biaceanthrylene) or inward (1,1’-biaceanthrylene) and the optical and electronic properties were compared. Only the planar 2,2’-biaceanthrylene system showed significant reductions of the optical gaps (1 eV) and redox potentials in relation to the aceanthrylene monomer.<br>

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

2019 ◽  
Author(s):  
Yachu Du ◽  
Kyle Plunkett
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Model Systems ◽  
Redox Potentials ◽  
Dimer Model ◽  
Optical And Electronic Properties ◽  
Polycyclic Aromatic

We show that polycyclic aromatic hydrocarbon (PAH) chromophores that are linked between two five-membered rings can access planarized structures with reduced optical gaps and redox potentials. Two aceanthrylene chromophores were connected into dimer model systems with the chromophores either projected outward (2,2’-biaceanthrylene) or inward (1,1’-biaceanthrylene) and the optical and electronic properties were compared. Only the planar 2,2’-biaceanthrylene system showed significant reductions of the optical gaps (1 eV) and redox potentials in relation to the aceanthrylene monomer.<br>

scholarly journals Defect Processes in Halogen Doped SnO2

2021 ◽  
Vol 11 (2) ◽  
pp. 551
Author(s):  
Petros-Panagis Filippatos ◽  
Nikolaos Kelaidis ◽  
Maria Vasilopoulou ◽  
Dimitris Davazoglou ◽  
Alexander Chroneos
Keyword(s):  
Electronic Properties ◽  
Tin Oxide ◽  
Density Functional ◽  
Structural Changes ◽  
High Dielectric Constant ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Optical And Electronic Properties ◽  
High Dielectric ◽  
Gap States

In the present study, we performed density functional theory calculations (DFT) to investigate structural changes and their impact on the electronic properties in halogen (F, Cl, Br, and I) doped tin oxide (SnO2). We performed calculations for atoms intercalated either at interstitial or substitutional positions and then calculated the electronic structure and the optical properties of the doped SnO2. In all cases, a reduction in the bandgap value was evident, while gap states were also formed. Furthermore, when we insert these dopants in interstitial and substitutional positions, they all constitute a single acceptor and donor, respectively. This can also be seen in the density of states through the formation of gap states just above the valence band or below the conduction band, respectively. These gap states may contribute to significant changes in the optical and electronic properties of SnO2, thus affecting the metal oxide’s suitability for photovoltaics and photocatalytic devices. In particular, we found that iodine (I) doping of SnO2 induces a high dielectric constant while also reducing the oxide’s bandgap, making it more efficient for light-harvesting applications.

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