Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

2017 ◽  
Vol 19 (41) ◽  
pp. 28330-28343 ◽  
Author(s):  
Amrita Pal ◽  
Lai Kai Wen ◽  
Chia Yao Jun ◽  
Il Jeon ◽  
Yutaka Matsuo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solid State ◽  
Band Structure ◽  
Charge Transport ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Derivatives Of

Comparative DFT–DFTB study of multiple derivatives of C60 and C70 with different addends, in molecular and solid state.

Electronic Structure and Optical Properties of Cu-Doped SnO2

2014 ◽  
Vol 716-717 ◽  
pp. 20-23
Author(s):  
Min Xu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Optical Absorption ◽  
Band Structure ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Reflectivity Spectrum

based on Density Functional Theory, we investigated the optical structures and the electronic properties of Cu doped SnO2with density of 12.5%, including band structure, the density of state (dos), Dielectric function and optical absorption spectrum. The results show that Fermi level access conduction band gradually with the doped density. It has enhanced the electrical and metal property of material. The peaks of reflectivity spectrum and absorption spectrum correspond density of state.

The impact of molecular stacking interactions on the electronic structure and charge transport properties in distyrylbenzene (DSB-) based D–A complexes: a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (59) ◽  
pp. 47681-47691 ◽  
Author(s):  
Xi Chen ◽  
Fu-Quan Bai ◽  
Hai-Tao Wang ◽  
Hong-Xing Zhang ◽  
Yongan Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Charge Transport ◽  
Density Functional ◽  
Theoretical Study ◽  
Stacking Interactions ◽  
Functional Theory ◽  
The Impact ◽  
Molecular Stacking

Comparison and prediction of the D–A configuration and electrical/optical properties of three mixed-stack D–A cocrystal complexes have been investigated by density functional theory.

scholarly journals Электронная структура, оптические свойства и поведение под давлением в соединениях CdB-=SUB=-4-=/SUB=-O-=SUB=-7-=/SUB=- и HgB-=SUB=-4-=/SUB=-O-=SUB=-7-=/SUB=-

2018 ◽  
Vol 60 (9) ◽  
pp. 1662
Author(s):  
А.С. Шинкоренко ◽  
В.И. Зиненко ◽  
М.С. Павловский
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Functional Theory ◽  
Structural Modifications ◽  
The Density Functional Theory

AbstractAb initio calculations of the structural, electronic, and optical properties of the CdB_4O_7 and HgB_4O_7 tetraborate compounds in three structural modifications with the Pbca , Cmcm , and Pmn 2_1 symmetry have been performed in the framework of the density functional theory using the VASP package. The calculations of the electronic band structure showed that these compounds in all the investigated modifications are dielectrics with a band gap of 2–4 eV. The calculation of the structural properties of the tetraborates under pressure showed that the phase transition between the Pbca and Pmn 2_1 structures in cadmium and mercury tetraborates occurs under pressures of 4.8 and 4.7 GPa, respectively.

scholarly journals Metallic and intra-band investigation of optical properties for Borophene nano-sheet: a DFT study

2019 ◽  
Vol 10 (1) ◽  
pp. 33-41
Author(s):  
T. Abasi ◽  
A. Boochani ◽  
S. R. Masharian
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Incident Light ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Semiconductor Behavior ◽  
Structure Density ◽  
Theory Framework

AbstractIn this paper, using the density functional theory framework with the FP-LAPW + lo method by GGA approximation, the electronic and optical properties such as band structure, density of states, dielectric function, energy loss function, absorption and reflection have been investigated for borophene nano-sheet. The optical properties of the borophene have been changed as the incident light direction whereas has the metallic and semiconductor behavior, in the borophene sheet and perpendicular light angles, respectively. Therefore, it can be said that the optical properties of this material are anisotropic.

Charge transport and optical properties of the complexes of indigo wrapped over carbon nanotubes

2016 ◽  
Vol 18 (20) ◽  
pp. 14040-14045 ◽  
Author(s):  
Ankita Joshi ◽  
C. N. Ramachandran
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Charge Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Novel non-covalent complexes of carbon nanotubes with indigo are explored using dispersion-corrected density functional theory calculations.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray
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