Theoretical investigation of the structure and electronic properties of poly(dithieno[3,4-b:3',4'-d]thiophene), a small-band-gap conjugated polymer

1993 ◽  
Vol 26 (6) ◽  
pp. 1260-1264 ◽  
Author(s):  
C. Quattrocchi ◽  
R. Lazzaroni ◽  
J. L. Bredas ◽  
R. Zamboni ◽  
C. Taliani
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Conjugated Polymer ◽  
Small Band

Narrow-band gap Benzodipyrrolidone (BDPD) based donor conjugated polymer: A theoretical investigation

2015 ◽  
Vol 1055 ◽  
pp. 88-93 ◽  
Author(s):  
Mudan Yu ◽  
Linghai Zhang ◽  
Qiang Peng ◽  
Hongbo Zhao ◽  
Jinwei Gao
Keyword(s):  
Band Gap ◽  
Theoretical Investigation ◽  
Conjugated Polymer ◽  
Narrow Band

scholarly journals A Novel Poly{(2,5-diyl furan) (benzylidene)}: A New Synthetic Approach and Electronic Properties

2012 ◽  
Vol 2012 ◽  
pp. 1-7
Author(s):  
Abdelkader Belmokhtar ◽  
Ahmed Yahiaoui ◽  
Aïcha Hachemaoui ◽  
Benyoucef Abdelghani ◽  
Nabahat Sahli ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Conjugated Polymer ◽  
Optical Band Gap ◽  
Synthetic Approach ◽  
Polar Solvents ◽  
Simple Method ◽  
Sheet Silicate ◽  
Ft Ir ◽  
Silicate Clay

A new conjugated aromatic poly[(furan-2, 5-diyl)-co-(benzylidene)] has been prepared by polycondensation of benzaldehyde and furan catalyzed by Maghnite-H+. Maghnite-H+ is a montmorillonite sheet silicate clay, which exchanged with protons. These polymers can be dissolved in high polar solvents such as DMSO, DMF, THF, or CHCl3 A kind of band-gap conjugated poly[(furan-2, 5-diyl)-co-(benzylidene)] has been synthesized by a simple method and characterized by 1HNMR, 13CNMR, FT-IR, and UV-Vis. The result reveals that the band-gap of the PFB conjugated polymer has an optical band gap of 2.2 eV.

scholarly journals A first-principle study on the electronic properties of substitutionally Cu (I, II)-doped LiNbO3

2018 ◽  
Vol 08 (01) ◽  
pp. 1820002 ◽  
Author(s):  
Xiaobin Liu ◽  
Wenxiu Que ◽  
Yucheng He ◽  
Huanfu Zhou
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Density Of State ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Small Band

The electronic properties of Cu-doped lithium niobate (LiNbO3) systems are investigated by first-principles calculations. In this work, we focus on substitutionally Cu[Formula: see text]Li-doped LiNbO3 system with cuprous and cupric doping, which corresponds to the Li[Formula: see text]Cu[Formula: see text]NbO3 and Li[Formula: see text]Cu[Formula: see text]NbO3 [abbreviated as (Li, Cu I)NbO3 and (Li, Cu II)NbO3]. The density functional theory (DFT) calculations show that the electronic property of LiNbO3 is completely different from (Li, Cu I)NbO3 and (Li, Cu II)NbO3. The calculated band structure and density of state (DOS) of (Li, Cu I)NbO3 show a small band gap of 1.34[Formula: see text]eV and the top of valance band (VB) is completely composed of a doping energy level originating from Cu 3d filled orbital. However, the calculated band structure and DOS of (Li, Cu II)NbO3 show a relatively large band gap of 2.22[Formula: see text]eV and the top of VB is mainly composed of Cu 3d unfilled orbital and O 2p orbital.

Small band gap D-π-A-π-D benzothiadiazole derivatives with low-lying HOMO levels as potential donors for applications in organic photovoltaics: a combined experimental and theoretical investigation

RSC Advances ◽  
2014 ◽  
Vol 4 (67) ◽  
pp. 35318-35331 ◽  
Author(s):  
Mahalingavelar Paramasivam ◽  
Akhil Gupta ◽  
Aaron M. Raynor ◽  
Sheshanth V. Bhosale ◽  
K. Bhanuprakash ◽  
...  
Keyword(s):  
Band Gap ◽  
Theoretical Investigation ◽  
Organic Photovoltaics ◽  
Organic Molecules ◽  
Small Organic Molecules ◽  
Potential Applications ◽  
Small Band

Small organic molecules with potential applications as donors in OPV featuring carbazole, benzocarbazole as donors, benzothiadiazole as acceptor and fluorene, thiophene as spacers (π) have been synthesized and characterized.

Structural properties of GaAs/InGaAs/GaAs (001) and InGaAs/GaAs (001) heterostructures and correlation with electronic properties

1990 ◽  
Vol 48 (4) ◽  
pp. 602-603
Author(s):  
J.M. Bonar ◽  
R. Hull ◽  
R. Malik ◽  
R. Ryan ◽  
J.F. Walker
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Gaas Substrate ◽  
Critical Thickness ◽  
Lattice Mismatch ◽  
Band Offset ◽  
Misfit Dislocations ◽  
Gaas Substrates ◽  
Gaas Structure ◽  
Low X

In this study we have examined a series of strained heteropeitaxial GaAs/InGaAs/GaAs and InGaAs/GaAs structures, both on (001) GaAs substrates. These heterostructures are potentially very interesting from a device standpoint because of improved band gap properties (InAs has a much smaller band gap than GaAs so there is a large band offset at the InGaAs/GaAs interface), and because of the much higher mobility of InAs. However, there is a 7.2% lattice mismatch between InAs and GaAs, so an InxGa1-xAs layer in a GaAs structure with even relatively low x will have a large amount of strain, and misfit dislocations are expected to form above some critical thickness. We attempt here to correlate the effect of misfit dislocations on the electronic properties of this material.The samples we examined consisted of 200Å InxGa1-xAs layered in a hetero-junction bipolar transistor (HBT) structure (InxGa1-xAs on top of a (001) GaAs buffer, followed by more GaAs, then a layer of AlGaAs and a GaAs cap), and a series consisting of a 200Å layer of InxGa1-xAs on a (001) GaAs substrate.

Partially Anion-Ordered Cerium Niobium Oxynitride Perovskite Phase with a Small Band Gap

2021 ◽  
Author(s):  
Zonghao Shen ◽  
Ji Wu ◽  
Matthew W. Shorvon ◽  
Guillaume Cazaux ◽  
Stephen C. Parker ◽  
...  
Keyword(s):  
Band Gap ◽  
Perovskite Phase ◽  
Small Band

Low band gap-conjugated polymer derivatives

2005 ◽  
Vol 155 (3) ◽  
pp. 618-622 ◽  
Author(s):  
Chun-Guey Wu ◽  
Chnug-Wei Hsieh ◽  
Ding-Chou Chen ◽  
Shinn-Jen Chang ◽  
Kuo-Yu Chen
Keyword(s):  
Band Gap ◽  
Conjugated Polymer ◽  
Low Band Gap

A small bandgap (3E,7E)-3,7-bis(2-oxoindolin-3-ylidene)benzo[1,2-b:4,5-b′]difuran-2,6(3H,7H)-dione (IBDF) based polymer semiconductor for near-infrared organic phototransistors

2017 ◽  
Vol 5 (46) ◽  
pp. 12163-12171 ◽  
Author(s):  
Yinghui He ◽  
Jesse T. E. Quinn ◽  
Dongliang Hou ◽  
Jenner H.L. Ngai ◽  
Yuning Li
Keyword(s):  
Band Gap ◽  
Near Infrared ◽  
Infrared Light ◽  
Near Infrared Light ◽  
Polymer Semiconductor ◽  
Donor Acceptor ◽  
Small Band

A novel small bandgap donor–acceptor polymer with a very small band gap of 0.95 eV shows promising photoresponse under near infrared light in phototransistors.

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

A Low Band Gap Conjugated Polymer for Supercapacitor Devices†

2006 ◽  
Vol 110 (44) ◽  
pp. 22202-22206 ◽  
Author(s):  
Filippo Marchioni ◽  
Jian Yang ◽  
Wesley Walker ◽  
Fred Wudl
Keyword(s):  
Band Gap ◽  
Conjugated Polymer ◽  
Low Band Gap
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