First-principles simulations on bulk Ta2O5 and Cu/Ta2O5 /Pt heterojunction: Electronic structures and transport properties

Tingkun Gu, Zhongchang Wang, Tomofumi Tada, Satoshi Watanabe

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47 Citations (Scopus)


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.

Original languageEnglish
Article number103713
JournalJournal of Applied Physics
Issue number10
Publication statusPublished - Dec 16 2009
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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