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

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

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.

scholarly journals Density Functional Theory Approach to the Study of the Structural Stability of Nitrides of Iron and Nickel

2021 ◽  
Vol 655 (1) ◽  
pp. 012055
Author(s):  
T. Atsue ◽  
O. E. Oyewande ◽  
I. B. Ogunniranye ◽  
A. P. Aizebeokhai
Keyword(s):  
Density Functional Theory ◽  
Structural Stability ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory

scholarly journals Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Muhammad Adil ◽  
Shabeer Ahmad Mian ◽  
Gul Rahman ◽  
Ejaz Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Water Splitting ◽  
Density Functional ◽  
Formation Energy ◽  
Visible Region ◽  
Photoelectrochemical Water Splitting ◽  
Theory Approach ◽  
Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

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