Electronic and optical properties of free standing Pt nanowires using localized basis sets

2012 ◽  
Author(s):  
Arun Kumar ◽  
Ashok Kumar ◽  
P. K. Ahluwalia
Keyword(s):  
Optical Properties ◽  
Basis Sets ◽  
Free Standing ◽  
Electronic And Optical Properties ◽  
Pt Nanowires

Electronic and optical properties of free-standing and supported vanadium nanowires

2012 ◽  
Vol 111 (9) ◽  
pp. 093506 ◽  
Author(s):  
Poorva Singh ◽  
Tashi Nautiyal ◽  
Sushil Auluck
Keyword(s):  
Optical Properties ◽  
Free Standing ◽  
Electronic And Optical Properties

scholarly journals Organic Electronics from Nature: Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds

2021 ◽  
Author(s):  
Igo Torres Lima ◽  
Josiel Silva Crispim ◽  
Olimpio Pereira de Sá Neto ◽  
Rafael Timóteo de Sousa Júnior ◽  
Luiz Antônio Ribeiro Júnior ◽  
...  
Keyword(s):  
Optical Properties ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Visible Spectrum ◽  
Green Energy ◽  
Basis Sets ◽  
Bixa Orellana ◽  
Electronic And Optical Properties ◽  
Tropical America

Abstract Organic semiconductors have been widely employed in developing new green energy solutions with good cost-efficiency compromise, such as Organic Photovoltaics (OPVs). The light-harvesting process in OPVs is a crucial aspect, which still needs improvements. In this context, the Dye-sensitized solar cells (DSSCs) have arisen as a technically and economically credible alternatives. In this work, we have performed density functional theory (DFT) calculations to investigate the electronic and optical properties of the four natural dyes found in the seeds of annatto (Bixa Orellana L.), which is a natural dye widely found in tropical America. Different DFT functionals, and basis sets, were used in the calculations of the bixin, norbixin, and their trans-isomers (molecules present in Bixa Orellana L.). All molecules present a conjugated backbone with nine double bonds. We observed that the planarity of the molecules and their similar extension for the conjugation pathways provide substantially delocalized wavefunctions of the frontier orbitals and similar values for their energies. Moreover, our findings showed a strong absorption peak in the blue region and the absorption band over the visible spectrum, thus indicating that molecules are good candidates for organic electronic and optoelectronic applications. The results were contrasted with the experimental data.

scholarly journals Tuning electronic and optical properties of free-standing Sn2Bi monolayer stabilized by hydrogenation

2020 ◽  
Vol 127 (1) ◽  
pp. 014302 ◽  
Author(s):  
Mohammad Ali Mohebpour ◽  
Sahar Izadi Vishkayi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Optical Properties ◽  
Free Standing ◽  
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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