First-principles investigation of structural, electronic and optical properties of halogen doped graphdiyne
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Authors
Saghir, Neelam
Issue Date
2024-10
Type
Thesis
Language
en
Keywords
First-principal investigation , Graphdiyne , Graphyne family , Doping , Halogen doping , Properties , Structural , Electronic , Optical , Carbon
Alternative Title
Abstract
The unique 2D structure, semi-conductor properties and rich sp-hybridized carbon atoms of Graphdiyne (GDY, a carbon allotrope) have demonstrated tremendous practical application potentials in the area of energy, catalysis, separation of gas, etc. The halogen atom doping can tune the properties and structures of graphdiyne and broaden the potential applications. This work reports the results of a density functional theory investigation of structural, electronic, and optical properties of halogen (fluorine and chlorine) atoms doped graphdiyne. The doping not only changes the electronic properties but also incredibly alters the optical properties of GDY. The most stable doped structures was determined using the results of formation energy. Monolayers of fluorine and chlorine doped graphdiyne uniformly display metallic and semi-conductor characteristics depending upon the position and number of atoms doped Partial density of states (PDOS) shows that the C 2p orbitals are the primary contributors to the energy band Close to the Fermi level. The introduction of halogen atoms and their doping sites significantly impacts the electronic properties (band gap and Density of states (DOS)) and optical properties (Absorption, complex dielectric function, conductivity and refractive index) within the UV, visible and infrared regions. The peaks of the photoconductivity and optical absorbance of doped structures gets stronger after F and Cl atoms were incorporated in GDY. Doped configurations shows higher peak intensities and good absorption in the UV, visible light region and IR region. These findings offer a fundamental basis for the understanding and manipulation of electrical and optical properties for doped graphdiyne with halogen atoms and it is suitable for promoting the potential application of graphdiyne based electronic and opto-electronic device applications operating mainly in infrared and ultraviolet range.