Theoretical investigation of the decomposition mechanism of AlN(0001) surface under a hydrogen atmosphere

被引：4

作者：

Suzuki, Hikari ^{[1
]}

Panyukova, Uliana ^{[1
]}

Togashi, Rie ^{[1
]}

Murakami, Hisashi ^{[2
]}

Kumagai, Yoshinao ^{[2
]}

Koukitu, Akinori ^{[2
]}

机构：

[1] Tokyo Univ Agr & Technol, Grad Sch Engn, Dept Appl Chem, 2-24-16 Naka Cho, Koganei, Tokyo 1848588, Japan

[2] Tokyo Univ Agr & Technol, Inst Symbiot Sci & Technol, Div Appl Chem, Koganei, Tokyo 1848588, Japan

来源：

PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 7, NO 7-8 | 2010年 / 7卷 / 7-8期

关键词：

AlN; MOVPE; surface structure; desorption; ab-initio calculations; MOLECULES;

D O I：

10.1002/pssc.200983577

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The activation energies for Al and N desorption from an AlN surface were calculated using the density functional theory (DFT) to obtain a detailed understanding of the decomposition process of AlN(0001) Al and N surfaces under a hydrogen atmosphere. It was found that Al atoms on the AlN(0001) Al surface desorbed as AlH and formed AlH3 by reacting with two H atoms on the surface just after desorption, whereas N atoms on the AlN(0001) N surface desorbed as NH3 molecules from the surface. The desorption energy of Al on the hydrogen terminated surface was more consistent with previous experimental value than that on an ideal surface. This result suggests that the initial surface structure of the AlN(0001) surface is terminated with hydrogen. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页数：3

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