A DFT study on optoelectronic properties of near-infrared In0.53Ga0.47As (001), (011) and (111) surfaces

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

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DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole]

Structural Chemistry ◽

10.1007/s11224-018-1156-7 ◽

2018 ◽

Vol 29 (6) ◽

pp. 1775-1796 ◽

Cited By ~ 1

Author(s):

S. Gopalakrishnan ◽

S. Vijayakumar ◽

R. Shankar

Keyword(s):

Optoelectronic Properties ◽

Dft Study ◽

Td Dft ◽

Halogen Doping ◽

Structural And Optoelectronic Properties

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Tuning the Optoelectronic Properties of Superalkali (Li3o) Doped Phosphorene: A Dft Study

SSRN Electronic Journal ◽

10.2139/ssrn.3688585 ◽

2020 ◽

Author(s):

Ayesha Hanif ◽

Rasheed Ahmad Khera ◽

Khurshid Ayub ◽

Javed Iqbal

Keyword(s):

Optoelectronic Properties ◽

Dft Study

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Polypyrrole derivatives for optoelectronic applications: a DFT study on the influence of side groups

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02638j ◽

2019 ◽

Vol 21 (32) ◽

pp. 17729-17739 ◽

Cited By ~ 6

Author(s):

Alex Pifer Coleone ◽

Leonardo Gois Lascane ◽

Augusto Batagin-Neto

Keyword(s):

Dft Calculations ◽

Electronic Properties ◽

Optoelectronic Properties ◽

Dft Study ◽

Optical And Electronic Properties ◽

Optoelectronic Applications

DFT calculations were used to evaluate the effect of side groups on the structural, optical and electronic properties of 3-substituted PPy derivatives. Simple relationships between the optoelectronic properties and Hammet parameters are proposed.

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Spectra-structure correlations of saturated and unsaturated medium-chain fatty acids. Near-infrared and anharmonic DFT study of hexanoic acid and sorbic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2017.05.024 ◽

2017 ◽

Vol 185 ◽

pp. 35-44 ◽

Cited By ~ 26

Author(s):

Justyna Grabska ◽

Krzysztof B. Beć ◽

Mika Ishigaki ◽

Marek J. Wójcik ◽

Yukihiro Ozaki

Keyword(s):

Fatty Acids ◽

Near Infrared ◽

Sorbic Acid ◽

Hexanoic Acid ◽

Dft Study ◽

Medium Chain ◽

Medium Chain Fatty Acids ◽

Structure Correlations ◽

Chain Fatty Acids

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Red, orange-red and near-infrared light emitting ternary lanthanide tris β-diketonate complexes with distortedC4vgeometrical structures

Dalton Transactions ◽

10.1039/c9dt00198k ◽

2019 ◽

Vol 48 (15) ◽

pp. 4973-4986 ◽

Cited By ~ 15

Author(s):

Zubair Ahmed ◽

Khalid Iftikhar

Keyword(s):

Near Infrared ◽

Optoelectronic Properties ◽

Infrared Light ◽

Geometrical Structures ◽

Near Infrared Light ◽

Light Emitting

This paper presents the photophysical and optoelectronic properties (in the visible to NIR range) of isostructural nona-coordinate Ln complexes with distortedC4vgeometrical structures.

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