Switching the charge transfer characteristics of quaterthiophene from p-type to n-type via interactions with carbon nanotubes

2019 ◽  
Vol 21 (44) ◽  
pp. 24820-24827
Author(s):  
Ankita Joshi ◽  
C. N. Ramachandran
Keyword(s):  
Carbon Nanotubes ◽  
Charge Transfer ◽  
Charge Transport ◽  
Density Functional ◽  
Optoelectronic Properties ◽  
Density Functional Methods ◽  
Transfer Characteristics ◽  
Functional Methods ◽  
P Type

Using density functional methods, charge transport and optoelectronic properties of the complexes of quaterthiophene with CNT are investigated. Complexation changed the charge transfer characteristics of quaterthiophene from p-type to n-type.

scholarly journals Assessment of density functional methods for exciton binding energies and related optoelectronic properties

RSC Advances ◽  
2015 ◽  
Vol 5 (123) ◽  
pp. 101370-101376 ◽  
Author(s):  
Jui-Che Lee ◽  
Jeng-Da Chai ◽  
Shiang-Tai Lin
Keyword(s):  
Binding Energy ◽  
Density Functional ◽  
Mean Absolute Error ◽  
Absolute Error ◽  
Binding Energies ◽  
Optoelectronic Properties ◽  
Exciton Binding Energy ◽  
Dft Methods ◽  
Density Functional Methods ◽  
Functional Methods

Mean absolute error (MAE) in exciton binding energy (Eb) from 9 DFT methods against benchmark CCSD and EOM-CCSD.

Graphyne nanotubes: New Families of Carbon Nanotubes

2002 ◽  
Vol 739 ◽  
Author(s):  
Vitor R. Coluci ◽  
Scheila F. Braga ◽  
Sergio B. Legoas ◽  
Douglas S. Galvão ◽  
Ray H. Baughman
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Tight Binding ◽  
Single Walled Nanotubes ◽  
Density Functional Methods ◽  
Functional Methods

ABSTRACTFundamentally new families of carbon single walled nanotubes are proposed. These nanotubes, called graphynes, result from the elongation of covalent interconnections of graphite-based nanotubes by the introduction of yne groups. Similarly to ordinary nanotubes, armchair, zig-zag, and chiral graphyne nanotubes are possible. We present here results for the electronic properties of graphyne based tubes obtained from tight-binding and ab initio density functional methods.

Substituent effect on N–H bond dissociation enthalpies of carbamates: a theoretical study

2015 ◽  
Vol 93 (3) ◽  
pp. 279-288 ◽  
Author(s):  
Rupinder preet Kaur ◽  
Damanjit Kaur ◽  
Ritika Sharma
Keyword(s):  
Substituent Effect ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Stabilization Energy ◽  
Isodesmic Reactions ◽  
Bond Dissociation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Orbital Analysis

The present investigation deals with the study of the N–H bond dissociation enthalpies (BDEs) of the Y-substituted (NH2-C(=X)Y-R) and N-substituted ((R)(H)NC(=X)YH) carbamates (X, Y = O, S, Se; R = H, CH3, F, Cl, NH2), which have been evaluated using ab initio and density functional methods. The variations in N−H BDEs of these Y-substituted and N-substituted carbamates as the effect of substituent have been understood in terms of molecule stabilization energy (ME) and radical stabilization energy (RE), which have been calculated using the isodesmic reactions. The natural bond orbital analysis indicated that the electrodelocalization of the lone pairs of heteroatoms in the molecules and radicals affect the ME and RE values depending upon the type and site of substitution (whether N- or Y-). The variations in N−H BDEs depend upon the combined effect of molecule stabilization and radical stabilization by the various substituents.

TIME DEPENDENT DENSITY FUNCTIONAL METHODS AND THEIR APPLICATION TO CHEMICAL PHYSICS

2004 ◽  
Vol 03 (01) ◽  
pp. 117-144 ◽  
Author(s):  
AKIRA YOSHIMORI
Keyword(s):  
Density Functional ◽  
Nonlinear Effects ◽  
Functional Method ◽  
Time Dependent ◽  
Solvation Dynamics ◽  
Chemical Physics ◽  
Functional Theory ◽  
Polar Liquids ◽  
Density Functional Methods ◽  
Functional Methods

This article reviews microscopic development of time dependent functional method and its application to chemical physics. It begins with the formulation of density functional theory. The time dependent extension is discussed after the equilibrium formulation. Its application is explained by solvation dynamics. In addition, it reviews studies of nonlinear effects on polar liquids and simple mixtures.

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