Assessment of strontium oxide functionalized graphene nanoflakes for enhanced photocatalytic activity: A density functional theory approach

A series of strontium oxide functionalized graphene nanoflakes were designed and their optoelectronic properties were studied for enhanced photocatalytic activity. The efficiency of designed molecules was studied using various parameters such as HOMO-LUMO energy gap, light harvesting efficiency and...

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Bibliographic Details
Main Authors: Divya, A., Mathavan, T., Asath, R. Mohamed, Archana, J., Hayakawa, Y., Benial, A. Milton Franklin
Format: Conference Proceeding
Language:English
Subjects:
BINDING ENERGY
Catalytic activity
Computer simulation
DENSITY
DENSITY FUNCTIONAL METHOD
Density functional theory
EFFICIENCY
Electron affinity
ELECTRONS
ENERGY GAP
Energy harvesting
Excitons
GRAPHENE
Infrared spectra
IONIZATION POTENTIAL
Ionization potentials
Molecular orbitals
MOLECULES
NANOSCIENCE AND NANOTECHNOLOGY
NANOSTRUCTURES
Optoelectronics
PHOTOCATALYSIS
Power efficiency
RAMAN SPECTRA
SIMULATION
STRONTIUM
STRONTIUM OXIDES
Surface analysis (chemical)
SURFACES
VISIBLE RADIATION
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Summary:A series of strontium oxide functionalized graphene nanoflakes were designed and their optoelectronic properties were studied for enhanced photocatalytic activity. The efficiency of designed molecules was studied using various parameters such as HOMO-LUMO energy gap, light harvesting efficiency and exciton binding energy. The computed results show that by increasing the degree of functionalization of strontium oxide leads to lowering the band gap of hydrogen terminated graphene nanoflakes. Furthermore, the study explores the role of strontium oxide functionalization in Frontier Molecular Orbitals, ionization potential, electron affinity, exciton binding energy and light harvesting efficiency of designed molecules. The infrared and Raman spectra were simulated for pure and SrO functionalized graphene nanoflakes. The electron rich and electron deficient regions which are favorable for electrophilic and nucleophilic attacks respectively were analyzed using molecular electrostatic potential surface analysis.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4948190