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

Tingkun Gu, Zhongchang Wang, Tomofumi Tada, Satoshi Watanabe

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

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
Volume106
Issue number10
DOIs
Publication statusPublished - Dec 16 2009
Externally publishedYes

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heterojunctions
transport properties
electronic structure
narrowband
Green's functions
simulation
conduction
room temperature

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

First-principles simulations on bulk Ta2O5 and Cu/Ta2O5 /Pt heterojunction : Electronic structures and transport properties. / Gu, Tingkun; Wang, Zhongchang; Tada, Tomofumi; Watanabe, Satoshi.

In: Journal of Applied Physics, Vol. 106, No. 10, 103713, 16.12.2009.

Research output: Contribution to journalArticle

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