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

被引：55

作者：

Gu, Tingkun ^{[1
]}

Wang, Zhongchang ^{[1
]}

Tada, Tomofumi ^{[1
]}

Watanabe, Satoshi ^{[1
]}

机构：

[1] Univ Tokyo, Dept Mat Engn, Bunkyo Ku, Tokyo 1138656, Japan

来源：

JOURNAL OF APPLIED PHYSICS | 2009年 / 106卷 / 10期

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MEMORY APPLICATIONS; TANTALUM PENTOXIDE; OXIDE; RESISTANCE; SYSTEM; SEMICONDUCTORS; INTERFACES; ADHESION;

D O I：

10.1063/1.3260244

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Electronic structures and transport properties of bulk Ta2O5 and Cu/Ta2O5/Pt heterojunction have been studied from first principles. Of the two room-temperature phases of bulk Ta2O5, beta-, and delta-Ta2O5, our calculated results showed that the beta phase has much narrower band gap than the delta-Ta2O5. For Cu/delta-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 delta-Ta2O5. (C) 2009 American Institute of Physics. [doi:10.1063/1.3260244]

引用

页数：8

共 36 条

[1] Rietveld analysis of X-ray diffraction pattern from β-Ta2O5 oxide [J].

Aleshina, LA ;

Loginova, SV .

CRYSTALLOGRAPHY REPORTS, 2002, 47 (03) :415-419

[2]

[Anonymous], 1992, Numerical recipes in C: The Art of Scientific Computing

[3] Reproducible switching effect in thin oxide films for memory applications [J].

Beck, A ;

Bednorz, JG ;

Gerber, C ;

Rossel, C ;

Widmer, D .

APPLIED PHYSICS LETTERS, 2000, 77 (01) :139-141

[4] Density-functional method for nonequilibrium electron transport -: art. no. 165401 [J].

Brandbyge, M ;

Mozos, JL ;

Ordejón, P ;

Taylor, J ;

Stokbro, K .

PHYSICAL REVIEW B, 2002, 65 (16) :1654011-16540117

[5] Forces in molecules [J].

Feynman, RP .

PHYSICAL REVIEW, 1939, 56 (04) :340-343

[6] Prediction of hexagonal Ta2O5 structure by first-principles calculations [J].

Fukumoto, A ;

Miwa, K .

PHYSICAL REVIEW B, 1997, 55 (17) :11155-11160

[7] Thermodynamic evaluation of the Ta-O system from pure tantalum to tantalum pentoxide [J].

Hong, HS ;

Lee, KS .

JOURNAL OF ALLOYS AND COMPOUNDS, 2003, 360 (1-2) :198-204

[8]

Jeong DS, 2005, APPL PHYS LETT, V86, DOI [10.1063/1.1968416, 10.1063/1.1865326]

[9] A low-power nonvolatile switching element based on copper-tungsten oxide solid electrolyte [J].

Kozicki, Michael N. ;

Gopalan, Chakravarthy ;

Balakrishnan, Muralikrishnan ;

Mitkova, Maria .

IEEE TRANSACTIONS ON NANOTECHNOLOGY, 2006, 5 (05) :535-544

[10] Nanoscale memory elements based on solid-state electrolytes [J].

Kozicki, MN ;

Park, M ;

Mitkova, M .

IEEE TRANSACTIONS ON NANOTECHNOLOGY, 2005, 4 (03) :331-338

← 1 2 3 4 →