Optical properties of carbon nanotubes with Haeckelite structure under a transverse electric field: Density functional theory

2018 ◽  
Vol 16 ◽  
pp. e00311 ◽  
Author(s):  
Jamal A. Talla ◽  
Mazen Nairat ◽  
Khaled Khazaeleh ◽  
Abdelrahman A. Ghozlan ◽  
Saed A. Salman
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Electric Field ◽  
Density Functional ◽  
Transverse Electric ◽  
Transverse Electric Field ◽  
Functional Theory ◽  
Field Density

Electronic structure engineering of various structural phases of phosphorene

2016 ◽  
Vol 18 (27) ◽  
pp. 18312-18322 ◽  
Author(s):  
Sumandeep Kaur ◽  
Ashok Kumar ◽  
Sunita Srivastava ◽  
K. Tankeshwar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Field ◽  
Electronic Structures ◽  
Density Functional ◽  
Transverse Electric ◽  
Transverse Electric Field ◽  
Functional Theory ◽  
Vertical Pressure ◽  
Structure Engineering

We report the tailoring of the electronic structures of various structural phases of phosphorene (α-P, β-P, γ-P and δ-P) based homo- and hetero-bilayers through in-plane mechanical strains, vertical pressure and transverse electric field by employing density functional theory.

Raman Scattering from a Molecule–Semiconductor Interface Tuned by an Electric Field: Density Functional Theory Approach

2015 ◽  
Vol 119 (40) ◽  
pp. 23113-23118 ◽  
Author(s):  
Floyd W. Hilty ◽  
Andrew K. Kuhlman ◽  
Fabian Pauly ◽  
Alexey T. Zayak
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Raman Scattering ◽  
Density Functional ◽  
Theory Approach ◽  
Semiconductor Interface ◽  
Functional Theory ◽  
Field Density

Density-Functional-Theory Calculation of Semiconducting Carbon Nanotubes under an External Electric Field

2003 ◽  
Vol 50 (3B) ◽  
pp. 627-629
Author(s):  
Li-Gan Tien ◽  
Tsong-Ming Liaw ◽  
Feng-Yin Li ◽  
Sheng-Hsien Lin ◽  
Ming-Hsien Lee ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Electric Field ◽  
External Electric Field ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Functional Theory ◽  
Theory Calculation

Density Functional Theory Study of Influence of Hydrogen Molecule Absorption on the Field Emission Properties of Carbon Nanotubes

2012 ◽  
Vol 512-515 ◽  
pp. 1579-1582
Author(s):  
Zhi Qin Fan ◽  
Rui Li ◽  
Gen Wang Cai ◽  
Jian Xing Wang ◽  
Jun De Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Electric Field ◽  
Field Emission ◽  
Applied Electric Field ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Functional Theory ◽  
Field Emission Properties ◽  
Hydrogen Molecules

Using first-principles density-functional theory investigate (5, 5) capped single-walled carbon nanotubes adsorbed at one end by hydrogen molecule with and without an applied electric field. It is found that the structure of carbon nanotubes with hydrogen molecules is stable under field-emission conditions. The induced dipole moments is the direction of the applied electric field，and the LUMO-HOMO energy gaps decrease. These results elucidate that the field-emission properties of carbon nanotubes can be enhanced by the adsorption of hydrogen molecules, and are consistent with the experimental results.

A COMPARATIVE STUDY OF OPTICAL PROPERTIES OF C3N AND CN3 SYSTEMS THROUGH DENSITY FUNCTIONAL THEORY (DFT)

2011 ◽  
Vol 10 (01n02) ◽  
pp. 361-365 ◽  
Author(s):  
DEBNARAYAN JANA ◽  
LI-CHYONG CHEN ◽  
CHUN WEI CHEN ◽  
KUEI-HSIEN CHEN
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Single Wall Carbon Nanotubes ◽  
Functional Theory ◽  
Long Wavelength ◽  
Parallel Polarization ◽  
Order Of Magnitude ◽  
Perpendicular Polarization

The optical properties of (8,0) single wall carbon nanotubes (SWCNTs) alloyed with nitrogen ( N ) are computed using ab initio density functional theory (DFT). Both the real as well as imaginary dielectric constant in the long wavelength limit depends essentially on the nature of electromagnetic field. It is observed that for CN 3 systems, the reflectivity vanishes at 3.45, 6.95, and 8.20 eV, respectively for parallel, perpendicular polarization, and unpolarized light with incidence (1,0,0), while for C 3 N the vanishing reflectivity occurs only for parallel polarization at 8.05 eV. Although the magnitude of the significant peaks of loss function of CN 3 systems are comparable to C 3 N in perpendicular and unpolarized situation, however, they are significantly one order of magnitude higher in CN 3 for parallel polarization.

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.

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

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