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Barrier formation at organic-metal interfaces studied by density functional theory
Bhatt Mahesh Datt,Shugo Suzuki,Takeaki Sakurai,Katsuhiro Akimoto 한국물리학회 2011 Current Applied Physics Vol.11 No.3
The barrier formation at organic-metal interfaces was studied with density functional theory (DFT). We analyzed the induced density of states in the organic molecular gap and showed that it is high enough to control the barrier formation. We calculated the interface Fermi level for contact of BCP with various metals e.g. Ca, Mg, Al, Ag, and Au surfaces. We found our calculated result in consistent with experimental (UPS) result and concluded that the barrier formation is due to the charge transfer between the metal and the states induced in BCP molecular gap.
Bhatt Mahesh Datt,Akahasi Baba,Takeaki Sakurai,Katsuhiro Akimoto 한국물리학회 2011 Current Applied Physics Vol.11 No.3
We used ultraviolet photoelectron spectroscopy (UPS) to study the electronic structure at the interface between organic semiconductor (CBP) and metals (Mg, Ag, and Au). Controlling the injection of charges at the interface requires a better understanding of the basic mechanism of the formation of interface states. In this context, photoelectron spectroscopy and density functional theory calculations were used to investigate the interaction of CBP with metal (111) surfaces. The position of HOMO relative to the Fermi level and the magnitude of the interface dipole were measured for each interface by UPS measurement. For CBP on Au, interface state (continuous state) was observed near the Fermi level by density functional theory calculations. However, no interface state was observed for CBP on Mg and Ag. It is suggested that the interface state plays an important role in charge transport at the interface. It was analyzed by density functional theory calculations that the interface state is formed due to interaction of CBP with metals and the position of the Fermi level varies strongly with the metal work function. The mechanism of formation of interface states and electrical properties were discussed.
Effect of doping on metal doped semiconductor
Bhatt Mahesh Datt,Shugo Suzuki,Takeaki Sakurai,Katsuhiro Akimoto 한국물리학회 2011 Current Applied Physics Vol.11 No.2
The effect of doping on position of interface states for metal doped bathocuproine (BCP) was studied with density functional theory (DFT). The doping of Ca atoms with BCP induces the formation of interface states with shift in their relative positions from Fermi level and approximately no shift in HOMO position of BCP molecule. The shift in the position of interface states towards higher binding energy was believed to be due to the presence of doping excess electrons from Ca at the interface. The analysis of modification in intensity of LUMO or EF or interface states, suggests the formation of multiply charged anions in heavily doped film. It clearly gives the direct evidence for the origin of the doping interface states in organic molecules. The effects of Ca doping on electrical properties were discussed.