Initial Reaction of Dimethylaluminum Isopropoxide with Hydrogen-Terminated Si (001) Surface Using Density Functional Theory

被引：6

作者：

Kim, Dae-Hee ^{[1
]}

Kim, Yeong-Cheol ^{[1
]}

机构：

[1] Korea Univ Technol & Educ, Sch Energy Mat & Chem Engn, Cheonan 330708, Chungnam, South Korea

来源：

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY | 2013年 / 13卷 / 05期

关键词：

Atomic Layer Deposition; Al2O3; Thin-Film; Dimethylaluminum Isopropoxide; Density Functional Theory; ATOMIC LAYER DEPOSITION; TOTAL-ENERGY CALCULATIONS; X-1; SURFACE; AL2O3; ADSORPTION;

D O I：

10.1166/jnn.2013.7300

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The initial reaction of dimethylaluminum isopropoxide (Al(CH3)(2)OC3H7, DMAI) with a fully hydrogen-terminated Si (001) surface for aluminum oxide thin-film growth was investigated using density functional theory. Al-C and Al-O bonds of the adsorbed DMAI were easily broken to produce unimethylaluminum isopropoxide (-AlCH3OC3H7, UMAI) group and dimethylaluminum (-Al(CH3)(2), DMA) group on the surface, and methane (CH4) and isopropoxide (HOC3H7) as a by-product, respectively, with low energy barriers in the range of 0.22-0.35 eV. UMAI and DMA groups further reacted with the surface to form aluminum isopropoxide (-AlOC3H7) and unimethylaluminum (AlCH3) groups on the surface, and CH4 and HOC3H7 as a by-product, respectively.

引用

页码：3564 / 3567

页数：4

共 29 条

[1] Very low surface recombination velocities on p-type silicon wafers passivated with a dielectric with fixed negative charge [J].

Agostinelli, G. ;

Delabie, A. ;

Vitanov, P. ;

Alexieva, Z. ;

Dekkers, H. F. W. ;

De Wolf, S. ;

Beaucarne, G. .

SOLAR ENERGY MATERIALS AND SOLAR CELLS, 2006, 90 (18-19) :3438-3443

[2]

An KS, 2003, B KOREAN CHEM SOC, V24, P1659

[3] Thermal stability of the Al2O3 passivation on p-type silicon surfaces for solar cell applications [J].

Benick, Jan ;

Richter, Armin ;

Hermle, Martin ;

Glunz, Stefan W. .

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 2009, 3 (7-8) :233-235

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5] New TIT capacitor with ZrO2/Al2O3/ZrO2 dielectrics for 60 nm and below DRAMs [J].

Cho, Ho Jin ;

Kim, Young Dae ;

Park, Dong Su ;

Lee, Euna ;

Park, Cheol Hwan ;

Jang, Jun Soo ;

Lee, Keum Bum ;

Kim, Hai Won ;

Ki, Young Jong ;

Han, Keun ;

Song, Yong Wook .

SOLID-STATE ELECTRONICS, 2007, 51 (11-12) :1529-1533

[6] Surface chemistry for atomic layer growth [J].

George, SM ;

Ott, AW ;

Klaus, JW .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) :13121-13131

[7] The initial mechanisms of Al2O3 atomic layer deposition on OH/Si(100)-2 x 1 surface by tri-methylaluminum and water [J].

Ghosh, Manik Kumer ;

Choi, Cheol Ho .

CHEMICAL PHYSICS LETTERS, 2006, 426 (4-6) :365-369

[8] Adsorption reactions of dimethylaluminum isopropoxide and water on the H/Si(100)-2 x 1 surface:: Initial reactions for atomic layer deposition of Al2O3 [J].

Ghosh, Manik Kumer ;

Choi, Cheol Ho .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (23) :11277-11283

[9] Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J].

Grimme, Stefan .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) :1787-1799

[10] Influence of oxidant source on the property of atomic layer deposited Al2O3 on hydrogen-terminated Si substrate [J].

Ha, SC ;

Choi, E ;

Kim, SH ;

Roh, JS .

THIN SOLID FILMS, 2005, 476 (02) :252-257

← 1 2 3 →