Ab initio study of the effect of the cluster size on the chemisorptions of NTCDA on the Ag(۱۱۰) surface

During the last decades, several studies have focused on the organic semiconductor due to their potentially interesting properties for electronic and optoelectronic applications [۱, ۲]. In such devices the transport properties of the organic material and the interaction between the metal contact and the molecules adsorbed at the metal-organic interface plays a key role [۳, ۴]. The net charge of the adsorbate multiplied by the distance between adsorbate and topmost metal layer may contribute to a substantial interface dipole, modifying the alignment between the frontier orbitals of the molecule and the Fermi energy of the metal in the contact. Therefore, a precise knowledge of the adsorbate geometry becomes mandatory for a quantitative understanding of the energetic defining injection or extraction of charges. In the present work, the adsorption of ۱,۴,۵,۸-naphthalene tetracarboxylic dianhydride (NTCDA) on a (۱۱۰)-oriented silver substrate as a model of organic semiconductor contact is investigated with the second order Møller-Plesset perturbation theory (MP۲) and density functional theory (DFT).

کلیدواژه ها:

Organic semiconductors ، NTCDA ، Ab initio ، Chemisorption