Influence of Film Thickness on the Electronic Band Structure and Optical Properties of P–I–N CH 3 NH 3 PbI 3− x Cl x Perovskite Solar Cells

2020 ◽  
Vol 22 (7) ◽  
pp. 2000185
Author(s):  
Azmat Ali ◽  
Myoung Joo Cha ◽  
Ju Hwan Kang ◽  
Yu Jung Park ◽  
Jung Hwa Seo ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Structure ◽  
Film Thickness ◽  
Electronic Band Structure ◽  
Perovskite Solar Cells ◽  
Electronic Band

Ab initio calculation on the Optical Properties of AA- Stacked two dimensional Graphene, Silicene, Germanene, and Stanene

2018 ◽  
Vol 1 (1) ◽  
pp. 46-50
Author(s):  
Rita John ◽  
Benita Merlin
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Complex Refractive Index ◽  
Single Layer ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Wide Range ◽  
Optical Region

In this study, we have analyzed the electronic band structure and optical properties of AA-stacked bilayer graphene and its 2D analogues and compared the results with single layers. The calculations have been done using Density Functional Theory with Generalized Gradient Approximation as exchange correlation potential as in CASTEP. The study on electronic band structure shows the splitting of valence and conduction bands. A band gap of 0.342eV in graphene and an infinitesimally small gap in other 2D materials are generated. Similar to a single layer, AA-stacked bilayer materials also exhibit excellent optical properties throughout the optical region from infrared to ultraviolet. Optical properties are studied along both parallel (||) and perpendicular ( ) polarization directions. The complex dielectric function (ε) and the complex refractive index (N) are calculated. The calculated values of ε and N enable us to analyze optical absorption, reflectivity, conductivity, and the electron loss function. Inferences from the study of optical properties are presented. In general the optical properties are found to be enhanced compared to its corresponding single layer. The further study brings out greater inferences towards their direct application in the optical industry through a wide range of the optical spectrum.

scholarly journals Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells

2016 ◽  
Vol 108 (11) ◽  
pp. 112103 ◽  
Author(s):  
Keith T. Butler ◽  
Scott McKechnie ◽  
Pooya Azarhoosh ◽  
Mark van Schilfgaarde ◽  
David O. Scanlon ◽  
...  
Keyword(s):  
Solar Cells ◽  
Band Structure ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Quasi Particle

scholarly journals An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
M. I. Naher ◽  
S. H. Naqib
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Optical Parameters ◽  
Electronic Density ◽  
Electronic Band ◽  
Wide Range ◽  
Weyl Semimetals

AbstractIn recent days, study of topological Weyl semimetals have become an active branch of physics and materials science because they led to realization of the Weyl fermions and exhibited protected Fermi arc surface states. Therefore, topological Weyl semimetals TaX (X = P, As) are important electronic systems to investigate both from the point of view of fundamental physics and potential applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that both TaP and TaAs possesses low to medium level of elastic anisotropy (depending on the measure), reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature and melting temperature. The minimum thermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bond population analysis supports the bonding nature as predicted by the elastic parameters. The bulk electronic band structure calculations reveal clear semi-metallic features with quasi-linear energy dispersions in certain sections of the Brillouin zone near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding states indicates significant electronic stability of tetragonal TaX (X = P, As).The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing visible to mid-ultraviolet regions. High reflectivity over wide spectral range makes TaX suitable as reflecting coating. TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both the compounds are moderately optically anisotropic owing to the anisotropic nature of the electronic band structure. The refractive indices are very high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations.

FIRST PRINCIPLE CALCULATION OF ELECTRONIC BAND STRUCTURE AND OPTICAL PROPERTIES OF KIO3

2009 ◽  
Vol 23 (10) ◽  
pp. 2405-2412
Author(s):  
HARUN AKKUS ◽  
BAHATTIN ERDINC
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Functional Methods ◽  
A Value ◽  
Direct Band

The electronic band structure and optical properties of the ferroelectric single crystal KIO 3 have been investigated using the density functional methods. The calculated band structure for KIO 3 evidences that the crystal has a direct band gap with a value of 2.83 eV. The structural optimization has been performed. The real and imaginary parts of dielectric function, energy-loss function for volume and surface, and refractive index are calculated along the crystallographic axes.

Energy band alignment at the heterointerface between a nanostructured TiO2 layer and Au22(SG)18 clusters: relevance to metal-cluster-sensitized solar cells

Nanoscale ◽  
2021 ◽  
Vol 13 (1) ◽  
pp. 175-184
Author(s):  
Liudmila L. Larina ◽  
Oleksii Omelianovych ◽  
Van-Duong Dao ◽  
Kyunglim Pyo ◽  
Dongil Lee ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solar Cells ◽  
Band Structure ◽  
Electronic Band Structure ◽  
Metal Cluster ◽  
Band Alignment ◽  
Tio2 Layer ◽  
Electronic Band ◽  
Xps Study ◽  
Sensitized Solar Cells

XPS study of the electronic structure of the Au22(SG)18 clusters and their interface with TiO2 reveals that tailoring of the electronic band structure at the interface can be exploited to increase the efficiency of metal-cluster-sensitized solar cells.

Optical properties and electronic band structure of CdGa2Te4

2003 ◽  
Vol 64 (9-10) ◽  
pp. 1935-1939 ◽  
Author(s):  
Shunji Ozaki ◽  
Kei-ichi Muto ◽  
Sadao Adachi
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Electronic Band Structure ◽  
Electronic Band
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