Optical properties of two-dimensional AlOCl, BaFCl, and BiOCl monolayers using the density functional theory

Optik ◽  
2021 ◽  
Vol 236 ◽  
pp. 166678
Author(s):  
Saidi Bouzidi ◽  
Mohamed Barhoumi ◽  
Moncef Said
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
The Density Functional Theory

scholarly journals Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications

Energies ◽  
2021 ◽  
Vol 15 (1) ◽  
pp. 150
Author(s):  
Yin-Pai Lin ◽  
Boris Polyakov ◽  
Edgars Butanovs ◽  
Aleksandr A. Popov ◽  
Maksim Sokolov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Water Splitting ◽  
Excited States ◽  
Density Functional ◽  
Visible Region ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
Functional Theory ◽  
Exchange Correlation

Transition metal dichalcogenide (TMD) MoS2 and WS2 monolayers (MLs) deposited atop of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been investigated by means of density functional theory (DFT) using PBE and GLLBSC exchange-correlation functionals. In this work, the electronic structure and optical properties of studied hybrid nanomaterials are described in view of the influence of ZnO substrates thickness on the MoS2@ZnO and WS2@ZnO two-dimensional (2D) nanocomposites. The thicker ZnO substrate not only triggers the decrease of the imaginary part of dielectric function relatively to more thinner g-ZnO but also results in the less accumulated charge density in the vicinity of the Mo and W atoms at the conduction band minimum. Based on the results of our calculations, we predict that MoS2 and WS2 monolayers placed at g-ZnO substrate yield essential enhancement of the photoabsorption in the visible region of solar spectra and, thus, can be used as a promising catalyst for photo-driven water splitting applications.

scholarly journals Liquid-Phase Exfoliation of Poly(Dicarbon Monofluoride) (C2F)n

2020 ◽  
Author(s):  
Xianjue Chen ◽  
Marc Dubois ◽  
Silvana Radescu Cioranescu ◽  
Aditya Rawal ◽  
Chuan Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Layer ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Spectroscopic Analyses ◽  
The Density Functional Theory ◽  
New Form ◽  
Liquid Phase Exfoliation

Fluorinated single-layer diamond (“F-diamond”) is a new form of two-dimensional carbon allotrope. Herein, poly(dicarbon monofluoride) (C<sub>2</sub>F)<sub>n</sub> that is essentially made of stacked layers of “F-diamane” has been synthesized and exfoliated in a variety of solvents to yield well-dispersed ultrathin sheets. Microscopic and spectroscopic analyses revealed that the exfoliated sheets retained the “F-diamane”-like structure. The experimental results are supported by the density functional theory (DFT) calculations.

Fibrous red phosphorene: a promising two-dimensional optoelectronic and photocatalytic material with a desirable band gap and high carrier mobility

2020 ◽  
Vol 22 (24) ◽  
pp. 13713-13720 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Jiesen Li ◽  
Yuanqing Wu ◽  
Lu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Photocatalytic Material

By using density-functional theory, we have systematically investigated the structural stabilities, electronic structures, and optical properties of monolayer fibrous red phosphorene.

Computational study of the optical properties of ZnS nanoparticles

2015 ◽  
Vol 1738 ◽  
Author(s):  
M. M. Sigalas
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Generalized Gradient ◽  
Zns Nanoparticles ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

ABSTRACTUsing the density functional theory (DFT) and time dependent DFT, within the generalized gradient approximation (GGA), the electronic and optical properties of stoichiometric (ZnS)n nanoparticles (NP) were calculated. The dependence of the gap on the size (n) of the nanoparticle will be presented. The effect of replacing S atoms with P, Se or Te atoms in the (ZnS)n nanoparticles and its influence in the gap will be also shown.

Study on Nonlinear Optical Properties of BSS Material

2013 ◽  
Vol 747 ◽  
pp. 497-500
Author(s):  
Wen Dan Cheng ◽  
Chen Sheng Lin ◽  
Zhong Zhen Luo ◽  
Yi Yang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Energy Range ◽  
Conversion Efficiency ◽  
Figure Of Merit ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Functional Theory ◽  
The Density Functional Theory

The calculated results based on the density functional theory are employed to simulate the nonlinear optical properties of a new compound of Ba7Sn5S15 (BSS). The frequency (ω=eV/ħ) dependent SHG tensor components of the BSS are calculated from 0.0 to 2.0 eV energy range. The calculated components d31(20.3 pm/V) and d33(18.8 pm/V) are close to the experimental value of of 19.5 pm/V at a wavelength of 2.10 μm. The SHG conversion efficiency and the figure of merit of BSS material are about two fold as compared with those of AgGaS2 material. The charge transfers within the (Sn2S3) and (SnS4) polyhedrons lead to the most contribution to SHG response, and the polarity superposition of the [Sn2S3]2- groups will strengthen the crystal polarity and result in a large SHG response in a BSS material.

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