Electron-hole interactions in correlated electron materials: Optical properties of vanadium dioxide from first principles

2015 ◽  
Vol 91 (19) ◽  
Author(s):  
Matteo Gatti ◽  
Francesco Sottile ◽  
Lucia Reining
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Vanadium Dioxide ◽  
Electron Hole ◽  
Correlated Electron

First-Principles Study on Electronic and Optical Properties in Pr-Doped Anatase TiO2

2014 ◽  
Vol 924 ◽  
pp. 260-268 ◽  
Author(s):  
Hao Chen ◽  
Lan Fang Yao ◽  
Song Lin Yang ◽  
Ya Qin Wang ◽  
Xing Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Photocatalytic Activity ◽  
First Principles ◽  
Energy Gap ◽  
Impurity Band ◽  
Anatase Tio2 ◽  
Electron Hole ◽  
Light Region ◽  
Overlap Population ◽  
Calculation Results

The crystal structures, band structures, density of states, charge density, overlap population and optical properties of pure anatase TiO2 and Pr-doped anatase TiO2 were studied by using the plane-wave pseudopotential method based on the first-principles. After Pr doping, the valence band and the conduction band moved down and became dense, energy gap became narrow and a impurity band which consists of Pr 4f states appeared. And the dipole moment got improved, which is good for the separate of the electron-hole pairs. These effectively overcome two huge shortcomings of TiO2. Besides, Pr-doped anatase TiO2 produced more carriers which have good transport properties and the absorption spectra of Pr-O bond appear in the region that the wavelength is longer. The calculation results of optical properties show that the absorption edge occured red shift, which means the photocatalytic activity of anatase TiO2 got remarkable improved during visible-light region. This conforms to the previous analysis. So the photocatalytic activity of anatase TiO2 got remarkable improved after Pr doping.

Electronic and optical properties of mixed Sn–Pb organohalide perovskites: a first principles investigation

2015 ◽  
Vol 3 (17) ◽  
pp. 9208-9215 ◽  
Author(s):  
Edoardo Mosconi ◽  
Paolo Umari ◽  
Filippo De Angelis
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Energy Levels ◽  
Hole Transport ◽  
Band Gaps ◽  
Electron Hole ◽  
Electronic And Optical Properties

We investigate MASnxPb(1−x)I3 perovskites by first-principles simulations, finding monotonic variation of energy levels and band-gaps, and demonstrating balanced electron/hole transport.

Optically Detected Magnetic Resonance and Double Beam Photoluminescence of CdS/HgS/CdS Nanoparticles

1998 ◽  
Vol 536 ◽  
Author(s):  
H. Porteanu ◽  
A. Glozman ◽  
E. Lifshitz ◽  
A. Eychmüller ◽  
H. Weller
Keyword(s):  
Optical Properties ◽  
Magnetic Resonance ◽  
Cds Nanoparticles ◽  
Electron Hole ◽  
Cladding Layer ◽  
Double Beam ◽  
Optically Detected Magnetic Resonance ◽  
Optically Detected ◽  
Cladding Layers ◽  
Hole Recombination

AbstractCdS/HgS/CdS nanoparticles consist of a CdS core, epitaxially covered by one or two monolayers of HgS and additional cladding layers of CdS. The present paper describes our efforts to identify the influence of CdS/HgS/CdS interfaces on the localization of the photogenerated carriers deduced from the magneto-optical properties of the materials. These were investigated by the utilization of optically detected magnetic resonance (ODMR) and double-beam photoluminescence spectroscopy. A photoluminescence (PL) spectrum of the studied material, consists of a dominant exciton located at the HgS layer, and additional non-excitonic band, presumably corresponding to the recombination of trapped carriers at the interface. The latter band can be attenuated using an additional red excitation. The ODMR measurements show the existence of two kinds of electron-hole recombination. These electron-hole pairs maybe trapped either at a twin packing of a CdS/HgS interface, or at an edge dislocation of an epitaxial HgS or a CdS cladding layer.

Optical properties of a thin layer of the Vanadium dioxide at the metal state

2015 ◽  
Vol 9 (1) ◽  
pp. 2303-2310
Author(s):  
Abderrahim Benchaib ◽  
Abdesselam Mdaa ◽  
Izeddine Zorkani ◽  
Anouar Jorio
Keyword(s):  
Optical Properties ◽  
Thin Layer ◽  
Vanadium Dioxide ◽  
Ultra Violet ◽  
Index Of Refraction ◽  
Cost Of Energy ◽  
Infra Red ◽  
Metal State ◽  
The Cost ◽  
Reversible Phase

The vanadium dioxide VO₂ currently became very motivating for the nanotechnologies’ researchers. It makes party of the intelligent materials because these optical properties abruptly change semiconductor state with metal at a critical  temperature θ = 68°C. This transition from reversible phase is carried out from a monoclinical structure characterizing its semiconductor state at low temperature towards the metal state of this material which becomes tétragonal rutile for  θ ˃ 68°C ; it is done during a few nanoseconds. Several studies were made on this material in a massive state and a thin layer. We will simulate by Maple the constant optics of a thin layer of VO₂ thickness z = 82 nm for the metal state according to the energy ω of the incidental photons in the energy interval: 0.001242 ≤ ω(ev) ≤ 6, from the infra-red (I.R) to the ultra-violet (U.V) so as to be able to control the various technological nano applications, like the detectors I.R or the U.V,  the intelligent windows to  increase  the energy efficiency in the buildings in order to save the cost of energy consumption by electric air-conditioning and the paintings containing nano crystals of this material. The constant optics, which we will simulate, is: the index of refraction, the reflectivity, the transmittivity, the coefficient of extinction, the dielectric functions ԑ₁ real part and  ԑ₂  imaginary part of the permittivity complexes ԑ of this material and the coefficient absorption. 

Optical properties of the Vanadium dioxide

2015 ◽  
Vol 8 (2) ◽  
pp. 2148-2155 ◽  
Author(s):  
Abderrahim Benchaib ◽  
Abdesselam Mdaa ◽  
Izeddine Zorkani ◽  
Anouar Jorio
Keyword(s):  
Energy Efficiency ◽  
Optical Properties ◽  
Critical Temperature ◽  
Thin Layer ◽  
Dielectric Function ◽  
Vanadium Dioxide ◽  
Ultra Violet ◽  
Index Of Refraction ◽  
Practical Utility ◽  
Infra Red

The vanadium dioxide is a material thermo chromium which sees its optical properties changing at the time of the transition from the phase of semiconductor state ↔ metal, at a critical temperature of 68°C. The study of the optical properties of a thin layer of VO₂ thickness 82 nm, such as the dielectric function, the index of refraction, the coefficient ofextinction, the absorption’s coefficient, the reflectivity, the transmittivity, in the photonic spectrum of energy ω located inthe interval: 0.001242 ≤ ω (ev) ≤ 6, enables us to control well its practical utility in various applications, like the intelligentpanes, the photovoltaic, paintings for increasing energy efficiency in buildings, detectors of infra-red (I.R) or ultra-violet(U.V). We will make simulations with Maple and compare our results with those of the literature

First-principles study on the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group

2021 ◽  
Author(s):  
Xianhao Zhao ◽  
Tianyu Tang ◽  
Quan Xie ◽  
like gao ◽  
Limin Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Energy Conversion ◽  
Conversion Efficiency ◽  
First Principles ◽  
Energy Conversion Efficiency ◽  
Space Group ◽  
Absorbing Materials ◽  
Halide Perovskites ◽  
Lead Halide

The cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising energy conversion efficiency. In...

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

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