The study of energetic and electronic properties of metal-adenine complex in solvent phase: A density functional theory approach

2019 ◽  
Author(s):  
Sumana Gop ◽  
Ranjan Sutradhar ◽  
Sumana Chakraborty ◽  
T. P. Sinha
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory ◽  
Solvent Phase

Designing of Nanoscale Capacitor Based on Twin-graphene

2021 ◽  
Author(s):  
Jyotirmoy Deb ◽  
Harkishan Dua ◽  
Utpal Sarkar
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Theory Approach ◽  
Dispersion Correction ◽  
Graphene Bilayer ◽  
Functional Theory

‘Twin-graphene’ bilayer based nanoscale capacitor and nanoscale dielectric capacitor are designed using density functional theory approach including van der Waals dispersion correction. A strong effect on electronic properties is observed...

scholarly journals Tunable Electronic Properties of Nitrogen and Sulfur Doped Graphene: Density Functional Theory Approach

Nanomaterials ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 268 ◽  
Author(s):  
Ji Lee ◽  
Sung Kwon ◽  
Soonchul Kwon ◽  
Min Cho ◽  
Kwang Kim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Fermi Level ◽  
Electronic Properties ◽  
Density Functional ◽  
Pristine Graphene ◽  
Theory Approach ◽  
Functional Theory ◽  
Doped Graphene ◽  
P Type

We calculated the band structures of a variety of N- and S-doped graphenes in order to understand the effects of the N and S dopants on the graphene electronic structure using density functional theory (DFT). Band-structure analysis revealed energy band upshifting above the Fermi level compared to pristine graphene following doping with three nitrogen atoms around a mono-vacancy defect, which corresponds to p-type nature. On the other hand, the energy bands were increasingly shifted downward below the Fermi level with increasing numbers of S atoms in N/S-co-doped graphene, which results in n-type behavior. Hence, modulating the structure of graphene through N- and S-doping schemes results in the switching of “p-type” to “n-type” behavior with increasing S concentration. Mulliken population analysis indicates that the N atom doped near a mono-vacancy is negatively charged due to its higher electronegativity compared to C, whereas the S atom doped near a mono-vacancy is positively charged due to its similar electronegativity to C and its additional valence electrons. As a result, doping with N and S significantly influences the unique electronic properties of graphene. Due to their tunable band-structure properties, the resulting N- and S-doped graphenes can be used in energy and electronic-device applications. In conclusion, we expect that doping with N and S will lead to new pathways for tailoring and enhancing the electronic properties of graphene at the atomic level.

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