scholarly journals Structural and electronic properties of oligo- and polythiophenes modified by substituents

2012 ◽  
Vol 3 ◽  
pp. 909-919 ◽  
Author(s):  
Simon P Rittmeyer ◽  
Axel Groß
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Electronic Devices ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Band Gaps ◽  
Molecular Electronic ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Electronic And Structural Properties

The electronic and structural properties of oligo- and polythiophenes that can be used as building blocks for molecular electronic devices have been studied by using periodic density functional theory calculations. We have in particular focused on the effect of substituents on the electronic structure of thiophenes. Whereas singly bonded substituents, such as methyl, amino or nitro groups, change the electronic properties of thiophene monomers and dimers, they hardly influence the band gap of polythiophene. In contrast, phenyl-substituted polythiophenes as well as vinyl-bridged polythiophene derivatives exhibit drastically modified band gaps. These effects cannot be explained by simple electron removal or addition, as calculations for charged polythiophenes demonstrate.

STRUCTURAL AND ELECTRONIC PROPERTIES OF (CnLi)+ CLUSTER IONS

2005 ◽  
Vol 16 (02) ◽  
pp. 271-280
Author(s):  
EFE YAZGAN ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Frequencies ◽  
Cluster Ions ◽  
Functional Theory ◽  
B3lyp Level ◽  
Structural And Electronic Properties

The structural and electronic properties of ( C n Li )+ cluster ions with n =1–6 and n =20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

scholarly journals Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

2019 ◽  
Vol 13 (4) ◽  
pp. 357-364
Author(s):  
R. Majidi ◽  
H. Eftekhari ◽  
H. Bayat ◽  
Kh. Rahmani ◽  
A. M. Khairogli
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gaps ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nanoelectronic Devices ◽  
Hexagonal Shape ◽  
Structural And Electronic Properties ◽  
Cohesive Energies

Abstract The effect of BN nanodots with hexagonal shape on the electronic properties of α- and β-graphyne sheets is investigated. The structural and electronic properties of α- and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is found that hexagonal BN nanodots can effectively open the band gap in α- and β-graphyne sheets. It means BN nanodots change α- and β-graphyne sheets from semimetal to semiconductor. The BN nanodots with different sizes are considered. It is found that band gaps of the studied α- and β-graphyne sheets doped with BN nanodots increase with the increase in the size of BN nanodots. Hence, α- and β-graphyne sheets doped with BN nanodots are promising materials for use in nanoelectronic devices based on semiconductors.

Tuning the electronic structure properties of MoS2 monolayers with carbon doping

2019 ◽  
Vol 21 (21) ◽  
pp. 11168-11174 ◽  
Author(s):  
Wiliam Ferreira da Cunha ◽  
Ramiro Marcelo dos Santos ◽  
Rafael Timóteo de Sousa Júnior ◽  
Renato Batista Santos ◽  
Geraldo Magela e Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Carbon Doping ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Mos2 Monolayers ◽  
Structure Properties

The structural and electronic properties of MoS2 sheets doped with carbon line domains are theoretically investigated through density functional theory calculations.

scholarly journals Bottom-up Fabrication and Atomic-scale Characterization of Triply-linked, Laterally π-Extended Porphyrin Nanotapes

2021 ◽  
Author(s):  
Qiang Sun ◽  
Luis M. Mateos ◽  
Roberto Robles ◽  
Nicolas Lorente ◽  
Pascal Ruffieux ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Wires ◽  
Atomic Scale ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Scale Characterization ◽  
Low Solubility

<p>Porphyrin nanotapes (Por NTs) have attracted vast interest as potential molecular wires thanks to their exceptional electronic properties. Recently, Por NTs have been synthesized by solution-based methods, demonstrating high versatility and great potential for technological applications. However, their synthesis is tedious and their characterization limited by low solubility and stability. Here, we report the first example of meso-meso triply-fused Por NTs, which are prepared from a readily available Por precursor through a two-step synthesis on Au(111). The structural and electronic properties of individual Por NTs are addressed, both on Au(111) and on a thin insulating NaCl layer, by high-resolution scanning probe microscopy/spectroscopy complemented by density functional theory calculations.<br></p>

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