Electronic structures and transport properties of bulk Ta2O 5 and Cu/Ta2O5 /Pt heterojunction have been studied from first principles. Of the two room-temperature phases of bulk Ta2O5, Β -, and δ - Ta2O 5, our calculated results showed that the Β phase has much narrower band gap than the δ - Ta2O5. For Cu/δ - Ta2O5 /Pt heterojunction, the p -type Schottky barriers between the Cu (Pt) and Ta2O5 were estimated as 0.9-1.2 eV. Both the standard density-functional calculation and the nonequilibrium Green's function showed that no conducting channels were formed from Cu to Pt through δ - Ta2O5.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)