تهمینه جلالی

Graphene is not desirable for electronics applications because of its zero band-gap. One of the methods for generating and controlling of graphene band-gap is chemical functionalization with halides. In this article, stability of graphene halides, fluorographene, chlorographene and bromographene, has been investigated. Fluorographene, chlorographene and bromographene with three and six benzene rings as quantum dots has been investigated. All simulations are in the base of Density Functional Theory and is done with Gaussian09 software. The stabilities of structures are studied by comparing several parameters, such as system total energy, dipole moment, Polarizability, hardness, energy difference between Homo and Lumo molecule orbitals, ionization energy and Electron affinity. The results show that the energy formation and sum of electronic and zero-point energies in all of structures increase by adding benzene rings to molecule of halogen and find more stable structure. Furthermore, Homo, Lumo orbital energy and consequently band gap reduces. Effects of these quantities on each molecule have been investigated and finally, stability of structures compared with each other.