Theoretical and Experimental Studies of Electronic and Optical Properties of Layered TlIn(S0.75Se0.25)2 Ferroelectric Crystal

2021 ◽  
Vol 220 (1) ◽  
pp. 18-29
Author(s):  
T. Babuka ◽  
O. O. Gomonnai ◽  
K. E. Glukhov ◽  
L. Yu. Kharkhalis ◽  
A. V. Gomonnai ◽  
...  
Keyword(s):  
Optical Properties ◽  
Experimental Studies ◽  
Ferroelectric Crystal ◽  
Electronic And Optical Properties

scholarly journals Structural, Electronic and Optical Properties of Cubic Perovskite Cspbx3 (X= Br, Cl and I)

2020 ◽  
Vol 8 (1) ◽  
pp. 23-28
Author(s):  
Aawzad A. Abdulkareem ◽  
Sarkawt A. Sami ◽  
Badal H. Elias
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Structural Parameters ◽  
Plane Waves ◽  
Experimental Studies ◽  
Visible Region ◽  
Electromagnetic Spectrum ◽  
Generalized Gradient ◽  
Electronic And Optical Properties ◽  
Low Energies

Plane waves with norm conserving pseudopotentials (PW-PP) method in conjunction with density functional theory (DFT) frame work have been used to investigate structural, electronic and optical properties of lead-halide cubic perovskite CsPbX3 (X=Br, Cl and I). The generalized gradient approximation (GGA), specifically Perdew-Burke-Ernzerhof (PBE) flavor, has been chosen to treat the exchange correlation term of Kohn-Sham equation. Structural parameters are comparable with other theoretical and experimental studies. In spite of good agreement of our band gap values  with other theoretical works, however, they were not comparable when compared to the experimental  values due to the well-known problem of Eg value underestimation of DFT. To update the  value, we have used GW method as a self-consistent quasiparticle method on energies and wave functions and indeed they have been improved. Optical properties have been calculated using density functional perturbation theory (DFPT). Our results show that CsPbX3 (X=Br, Cl, I) has maximum response to the electromagnetic spectrum at low energies (visible region) but minimum response at high energies.

Electronic and optical properties of nanostructured MoS2 materials: influence of reduced spatial dimensions and edge effects

2017 ◽  
Vol 19 (24) ◽  
pp. 15891-15902 ◽  
Author(s):  
Vladan Mlinar
Keyword(s):  
Optical Properties ◽  
Theoretical Prediction ◽  
Edge Effects ◽  
Experimental Studies ◽  
Electronic And Optical Properties ◽  
Spatial Dimensions ◽  
Optoelectronic Applications

Theoretical prediction of how the electronic and optical properties of nanostructured MoS2 materials are influenced by reducing spatial dimensions and edge effects is presented. We open pathways for further experimental studies and potential optoelectronic applications.

Electronic Structure of Divalent Defects in Tetrahedrally Bonded Amorphous Materials

1986 ◽  
Vol 70 ◽  
Author(s):  
S. Y. Lin ◽  
G. Lucovsky ◽  
S. Guha ◽  
J. S. Payson
Keyword(s):  
Optical Properties ◽  
Amorphous Materials ◽  
Structural Model ◽  
Experimental Studies ◽  
Bethe Lattice ◽  
Conduction Band Edge ◽  
Dangling Bond ◽  
Dangling Bonds ◽  
Electronic And Optical Properties ◽  
Tetrahedrally Bonded

ABSTRACTThis paper describes a calculation of twofold-coordinated (or divalent) intrinsic bonding defects in a-SiSn:H alloy films. The motivation for this study comes from experimental studies of the electronic and optical properties of a- Si, Sn:H alloys which indicate dramatic changes in the electronic and photoelectronic properties for small concentrations of Sn (approximately 1–2 at. %). We have used a cluster Bethe lattice structural model and an empirical tight-binding Hamiltonian to investigate the electronic properties of tetrahedrally bonded Sn atoms and neutral Sn defect centers (T2o and T3o) and in an a-Si host. We find that: (C) fourfoldcoordinated Sn atoms simply promote a reduction in the optical bandgap, with the energy gap disappearing for Sn concentrations of about 20 to 30 at. %; (2) neutral dangling bonds (T2o) or threefold-coordinated Sn atoms generate a localized state in the gap that is iower in energy than the corresponding neutral Si atom dangling bond; and (3) divalent (T2o) or twofold-coordinated Sn atoms give rise to two states in the gap, an occupied state that is lower in energy that either the Sn or Si dangling bond, and an empty state that is just below the conduction band edge. We show that the electronic and optical properties of the a-SiSn:H alloys can be understood in terms of a model in which there are relatively high densities of unhydrogenated Sn divalent sites and/or Sn dangling bonds.

scholarly journals Electronic and Optical Properties of the TlInS2 Crystal: Theoretical and Experimental Studies

2019 ◽  
Vol 136 (4) ◽  
pp. 640-644
Author(s):  
T. Babuka ◽  
O.O. Gomonnai ◽  
K.E. Glukhov ◽  
L.Yu. Kharkhalis ◽  
M. Sznajder ◽  
...  
Keyword(s):  
Optical Properties ◽  
Experimental Studies ◽  
Electronic And Optical Properties

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

First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

2021 ◽  
Vol 67 (1 Jan-Feb) ◽  
pp. 7
Author(s):  
B. Bachir Bouiadjra ◽  
N. Mehnane ◽  
N. Oukli
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Scale Up ◽  
Energy Scale ◽  
First Principles Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Growth Axis

Based on the full potential linear muffin-tin orbitals (FPLMTO) calculation within density functional theory, we systematically investigate the electronic and optical properties of (100) and (110)-oriented (InN)/(GaN)n zinc-blende superlattice with one InN monolayer and with different numbers of GaN monolayers. Specifically, the electronic band structure calculations and their related features, like the absorption coefficient and refractive index of these systems are computed over a wide photon energy scale up to 20 eV. The effect of periodicity layer numbers n on the band gaps and the optical activity of (InN)/(GaN)n SLs in the both  growth axis (001) and (110) are examined and compared. Because of prospective optical aspects of (InN)/(GaN)n such as light-emitting applications, this theoretical study can help the experimental measurements.

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