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

2019 ◽  
Vol 21 (32) ◽  
pp. 17729-17739 ◽  
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.

scholarly journals Influence of molybdenum and technetium doping on visible light absorption, optical and electronic properties of lead-free perovskite CsSnBr3 for optoelectronic applications

RSC Advances ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 2405-2414
Author(s):  
M. I. Kholil ◽  
M. T. H. Bhuiyan ◽  
M. Atikur Rahman ◽  
M. S. Ali ◽  
M. Aftabuzzaman
Keyword(s):  
Solar Cells ◽  
Visible Light ◽  
Electronic Properties ◽  
Light Absorption ◽  
Optoelectronic Properties ◽  
Lead Free ◽  
Metal Doping ◽  
Visible Light Absorption ◽  
Optical And Electronic Properties ◽  
Optoelectronic Applications

In this study, the metal doping enhanced the optoelectronic properties of lead-free perovskite CsSnBr3; hence CsSn0.875Tc0.125Br3 is promising for solar cells and other optoelectronic applications.

Energetic, Optical, and Electronic Properties of Intrinsic Electron-Trapping Defects in YAlO3: A Hybrid DFT Study

2014 ◽  
Vol 118 (34) ◽  
pp. 19940-19947 ◽  
Author(s):  
Lixin Ning ◽  
Weiping Cheng ◽  
Cuicui Zhou ◽  
Changkui Duan ◽  
Yongfan Zhang
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Electron Trapping ◽  
Optical And Electronic Properties

A DFT study of a new class of gold nanocluster-photochrome multi-functional switches

2014 ◽  
Vol 16 (47) ◽  
pp. 26240-26251 ◽  
Author(s):  
Arnaud Fihey ◽  
François Maurel ◽  
Aurélie Perrier
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Electron Energy ◽  
Dft Study ◽  
Gold Nanocluster ◽  
New Class ◽  
Energy Transfers ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Photochromic Molecules

The structural and electronic properties of dithienylethene photochromic molecules grafted onto a Au25 nanocluster are reviewed and electron/energy transfers are discussed with the help of (TD-)DFT calculations.

DFT study of optical and electronic properties of anthracene containing PPE-PPVs

2020 ◽  
Vol 136 ◽  
pp. 109157
Author(s):  
E. Hleli ◽  
M. Mbarek ◽  
Z. Gouid ◽  
C. Ulbricsht ◽  
S. Romdhane ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Optical And Electronic Properties

Influence of the adsorption of toxic agents on the optical and electronic properties of B12N12 fullerene in the presence and absence of an external electric field

2020 ◽  
Vol 44 (34) ◽  
pp. 14513-14528
Author(s):  
Alireza Soltani ◽  
Mohammad Ramezanitaghartapeh ◽  
Masoud Bezi Javan ◽  
Mohammad T. Baei ◽  
Andrew Ng Kay Lup ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Dft Calculations ◽  
Electronic Properties ◽  
External Electric Field ◽  
Density Functional ◽  
Interaction Energies ◽  
Functional Theory ◽  
Toxic Agents ◽  
Optical And Electronic Properties

The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the B12N12 with and without the presence of an electric field have been studied using density functional theory (DFT) calculations.

Optical and electronic properties of zigzag boron nitride nanotube (6,0): DFT study

2020 ◽  
Vol 10 (4) ◽  
pp. 293-301
Author(s):  
Mina Sotudeh ◽  
Arash Boochani ◽  
Sara Sadat Parhizgar ◽  
Seyedeh Razieh Masharian
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Dft Study ◽  
Boron Nitride Nanotube ◽  
Optical And Electronic Properties

Band engineering of borophene superlattice based on zigzag nanoribbons: A DFT study

2020 ◽  
Vol 34 (32) ◽  
pp. 2050359
Author(s):  
Yi Zhang ◽  
Weiwei Ju ◽  
Tongwei Li ◽  
Haisheng Li
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Energy Band ◽  
Density Functional ◽  
Magnetic Moments ◽  
Dft Study ◽  
Functional Theory ◽  
Magnetic Systems ◽  
Band Engineering

By performing density functional theory (DFT) calculations, we demonstrate that periodically repeating heterostructures of zigzag borophene nanoribbons (BNR) of different widths can form stable borophene superlattice (BSL). The energy band structures of BSL can be modulated through modifying the width and length of the segments. A metal-semiconductor transition can be obtained when the length of each segment is lengthened, whereas, the magnetism of BSL is influenced by the width of the segments. In those magnetic systems, the magnetic moments are mainly localized on protruding B atoms located at the edge, while no magnetic moments occur in the center B atoms. The hydrogenated BNR and BSL are further investigated. The hydrogenation can modify the electronic properties of BNR and BSL as well as quench the magnetism. All hydrogenated BNR and BSL are non-magnetic. Our results indicate that great potential exists in these systems for borophene utilization in nanoelectronics and spintronics.

Theoretical insight into a novel zinc di-corrole dye with excellent photoelectronic properties for solar cells

2015 ◽  
Vol 39 (5) ◽  
pp. 3624-3628 ◽  
Author(s):  
Chun Zhu ◽  
Jin-Xia Liang
Keyword(s):  
Solar Cells ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Optical And Electronic Properties ◽  
Theoretical Insight ◽  
Insight Into

A new zinc di-corrole dye has been designed by substitution of Ga with Zn in a Ga di-corrole dye. Its optical and electronic properties were studied by extensive DFT calculations.

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