期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 250, 期 8, 页码 1526-1531出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201248541
关键词
density functional theory; chemisorption; surface stability; phase diagram; AIN
资金
- DIDI-Universidad del Norte
- Universidad del Magdalena
Ab-initio density functional theory calculations are carried out to investigate the role of zirconium (Zr) impurity atoms during AlN(0001) surface growth. Adsorption and diffusion of Zr atoms on AlN(0001)-2x2 surface is examined and it is shown that Zr atoms preferentially adsorb at the T4 sites at low and high coverage (from 1/4 up to 1 monolayer). We found that the Zr adatom diffusion energy barrier between the T4 and H3 sites is around approximate to 0.4eV, which is an indication of a significant Zr adatom diffusion on this surface. In addition, calculating the relative surface energy of several configurations and various Zr concentrations, we constructed a phase diagram showing the energetically most stable surfaces as a function of the Zr and Al chemical potentials. Based on these results, we find that incorporation of Zr adatoms in the Al-substitutional site is energetically more favorable compared with the adsorption on the top layers. This effect leads to the formation of a non-reactive interfacial ZrN(111) layer on the AlN(0001) surface, which can offer a good interfacial combination between AlN substrate and other metal contacts, i.e. zirconium.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据