scholarly journals Theoretical analysis of [5.5.6]cyclacenes: electronic properties, strain energies and substituent effects

2015 ◽  
Vol 17 (11) ◽  
pp. 7366-7372 ◽  
Author(s):  
Birgit Esser
Keyword(s):  
Theoretical Analysis ◽  
Band Gap ◽  
Electronic Properties ◽  
Substituent Effects ◽  
Ground States ◽  
Closed Shell ◽  
Band Gaps ◽  
Low Band Gap ◽  
Effect Of Substituents ◽  
Electronic Ground

[5.5.6]nCyclacenes are proposed as low band gap, closed-shell materials and theoretically investigated regarding their structures, strain energies, aromaticity, electronic ground states, band gaps, and the effect of substituents.

UNIFORM BENDING EFFECT ON ELECTRONIC PROPERTIES OF BORON NITRIDE NANORIBBONS: A COMPUTATIONAL INVESTIGATION

Nano LIFE ◽  
2012 ◽  
Vol 02 (02) ◽  
pp. 1240005
Author(s):  
YUNLONG LIAO ◽  
ZHONGFANG CHEN
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Wide Band ◽  
Band Gaps ◽  
Computational Investigation ◽  
Wide Band Gap ◽  
Bending Effect ◽  
Boron Nitride Nanoribbons

First-principles computations were performed to investigate the uniform bending effect on the electronic properties of armchair boron nitride nanoribbons (aBNNRs) with experimentally obtained width. For both bare and hydrogen-terminated aBNNRs, the band gaps only slightly depend on the uniform bending. The insensitivity of the band structures of BNNRs to the uniform bending makes them ideal materials when their wide band gap character is desired.

Synthesis and Electronic Properties of Poly(2-phenylthieno[3,4-b]thiophene):  A New Low Band Gap Polymer

1999 ◽  
Vol 11 (8) ◽  
pp. 1957-1958 ◽  
Author(s):  
C. J. Neef ◽  
I. D. Brotherston ◽  
J. P. Ferraris
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Low Band Gap ◽  
Low Band Gap Polymer

Carbon phosphide nanosheets and nanoribbons: insights on modulating their electronic properties by first principles calculations

2020 ◽  
Vol 22 (39) ◽  
pp. 22520-22528
Author(s):  
Tong Chen ◽  
Huili Li ◽  
Yuyuan Zhu ◽  
Desheng Liu ◽  
Guanghui Zhou ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Axial Strain ◽  
Band Gaps ◽  
First Principle ◽  
First Principles Calculations ◽  
Tunable Band Gap

We investigate the tunable band-gap semiconductor characteristics and electronic transport behaviors of 2D and quasi-1D CP derivatives by using first-principle methods. With bi-axial strain, the band gaps display an incremental trend from compression to stretching.

An Assessment of a-SiGe:H Alloys with a Band GaP of 1.5Ev as to their Suitability for Solar Cell Applications

1985 ◽  
Vol 49 ◽  
Author(s):  
B. Von Roedern ◽  
A.H. Mahan ◽  
T.J. McMahon ◽  
A. Madan
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Silicon Germanium ◽  
Preferential Attachment ◽  
Hydrogenated Amorphous Silicon ◽  
Single Layer ◽  
Low Band Gap ◽  
Amorphous Silicon Germanium ◽  
Conversion Efficiencies ◽  
Hydrogenated Amorphous

Hydrogenated amorphous silicon germanium alloys a-Si1-xGex:H are being actively investigated for their application as a low band gap material in cascade solar cells [1,2]. To date, such alloys produce material of reasonable electronic quality only if the Ge-content is kept low (<40 at.%) such that the band gap is not decreased much below 1.5 eV. Conversion efficiencies of -5% have been obtainedwith alloys having such a band gap, and tandem cells have shown conversion efficiencieswhich are lower than those of good quality single layer a-Si:H devices. Thus, the performance of alloys is well below that necessary to achieve conversion efficiencies of >16%, which are ultimately hoped to be obtained using the cascade approach [2]. Other low band gap alloys such as a-Si1-xSnx:H have been shown to be even less suitable with regard to their electronic properties [3]. The cause of the degradation in electronic properties with increased alloying is not yet understood. Factors such as preferential attachment of H to Si rather than Ge [4] or microstructure observed in alloys have been suggested as a cause for the electronic degradation, [5,6] but no unique correlations have been established between such findings and the electronic properties.

Synthesis and characterization of acceptor–donor–acceptor-based low band gap small molecules containing benzoselenadiazole

2016 ◽  
Vol 94 (6) ◽  
pp. 553-558 ◽  
Author(s):  
Baji Shaik ◽  
Jin-Hee Han ◽  
Dong Jin Song ◽  
Hun-Min Kang ◽  
Sang-Gyeong Lee
Keyword(s):  
Thermal Stability ◽  
Small Molecules ◽  
Band Gap ◽  
Nitrile Group ◽  
Band Gaps ◽  
Synthesis And Characterization ◽  
Low Band Gap ◽  
Good Thermal Stability ◽  
Donor Acceptor

Acceptor–donor–acceptor-type compounds 5′,5″-(benzo[c][1,2,5]selenadiazole-4,7-diyl)bis(3′-dodecyl-2,2′-bithiophene-5-carbonitrile) (9) and 4,4′-(5,5′-(benzo[c][1,2,5]selenadiazole-4,7-diyl)bis(3-dodecylthiophene-5,2-diyl))dibenzonitrile (10) were designed and synthesized. These compounds differ in terminal positions, compound 9 with a thiophene-containing nitrile group and compound 10 with a phenyl-containing nitrile group. Both compounds have shown good thermal stability and low band gap. The band gaps of compounds 9 and 10 were 1.74 and 1.83 eV, respectively. These results indicate that they are promising materials for use in optoelectronics.

Benzodifuran-alt-thienothiophene based low band gap copolymers: substituent effects on their molecular energy levels and photovoltaic properties

2013 ◽  
Vol 4 (10) ◽  
pp. 3047 ◽  
Author(s):  
Lijun Huo ◽  
Zhaojun Li ◽  
Xia Guo ◽  
Yue Wu ◽  
Maojie Zhang ◽  
...  
Keyword(s):  
Band Gap ◽  
Energy Levels ◽  
Substituent Effects ◽  
Photovoltaic Properties ◽  
Low Band Gap
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