PHYSICAL PROPERTIES OF HALOGENATED GRAPHDIYNE SINGLE LAYER

In present investigation, the electronic, structural and optical properties of halogenated graphdiyne have been studied. The optical diagram of pGD and halogenated pGD computed from the solution of the BSE. The imaginary part of the macroscopic dielectric function shows that pGD exhibits excitons with both Wannier-Mott and Frenkel characteristics which confirm the experimental results. Band structure of pGD and halogenated pGD indicates that these nano structures are direct band gap semiconductors with minimum bandgap in centre of Berillouin zone (~ 0.5eV). Halogenation of graphdiyne can effectively modulate bandgap of pGD

کلیدواژه ها:

Graphdiyne ، halogenated graphdiyne ، Bethe-Salpeter equation ، many body problems ، optical spectra ، Density functional theory