Towards a comprehensive understanding of the chemical vapor deposition of titanium nitride using Ti(NMe2)4: a density functional theory approach

2014 ◽  
Vol 43 (23) ◽  
pp. 8877 ◽  
Author(s):  
Kaushik Sen ◽  
Tahamida Banu ◽  
Tanay Debnath ◽  
Deepanwita Ghosh ◽  
Abhijit K. Das
Keyword(s):  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Titanium Nitride ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Theory Approach ◽  
Comprehensive Understanding ◽  
Functional Theory

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

Influence of Hydrogen on Growth of Carbon Nanotubes

2009 ◽  
Vol 1204 ◽  
Author(s):  
Maxim Belov ◽  
Andrey Knizhnik ◽  
Irina Lebedeva ◽  
Alexey Gavrikov ◽  
Boris Potapkin ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
Carbon Nanostructures ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Thermal Chemical Vapor Deposition

AbstractThe influence of hydrogen on the growth of carbon nanostructures in thermal chemical vapor deposition is studied using density functional theory calculations. It is shown that hydrogen adatoms effectively bind to edges of graphitic structures on the Ni (111) surface. This is found to result in a significant decrease of the rate of carbon attachment to the growing graphitic structures. However, it is also demonstrated that the edges of graphitic structures which are attached to steps on the Ni surface should not be hydrogenated.

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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