| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 444347 | Journal of Molecular Graphics and Modelling | 2012 | 8 Pages |
The first principle calculations within the framework of density functional theory have been performed for the pentacene molecule deposited on the aluminum Al(1 0 0) substrate to study the structural and electronic properties of the pentacene/Al(1 0 0) interface. The most stable configuration was found at bridge site with 45° rotation of the pentacene molecule on Al(1 0 0) surface with a vertical distance of 3.4 Å within LDA and 3.8 Å within GGA functionals. The calculated adsorption energy reveals that the adsorption of pentacene molecule on Al(1 0 0) surface is physisorption. For the stable adsorption geometry the electronic properties such as density of states (DOS), partial density of states (PDOS), Mulliken population analysis and Schottky barrier height are studied. The analysis of atomic charge, DOS and PDOS show that the charge is transferred from the Al(1 0 0) surface to pentacene molecule, and the transferred charge is about −0.05 electrons. For the adsorbed system, the calculated Schottky barrier height for hole and electron transport is 0.27 and 1.55 eV, respectively.
Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (240 K)Download as PowerPoint slideHighlights► The adsorption geometry of pentacene molecule on Al(1 0 0) surface was studied using DFT calculations. The calculated adsorption energy reveals that the adsorption of pentacene molecule on Al(1 0 0) surface is physisorption. ► The analysis of atomic charge, DOS and PDOS show that the charge is transferred from the Al(1 0 0) surface to pentacene molecule. ► The calculated Schottky barrier height for hole and electron transport is 0.27 and 1.55 eV, respectively.
