Molecular dynamics simulation of impurities in nanocrystalline diamond grain boundaries

被引：0

作者：

Sternberg, M ^{[1
]}

Zapol, P ^{[1
]}

Frauenheim, T ^{[1
]}

Gruen, DM ^{[1
]}

Curtiss, LA ^{[1
]}

机构：

[1] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA

来源：

AMORPHOUS AND NANOSTRUCTURED CARBON | 2000年 / 593卷

关键词：

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Nanocrystalline diamond films grown on Si substrates at 800 degrees C from hydrogen-poor ;plasmas have a number of highly desirable mechanical and electronic properties. Impurities were found by SIMS measurements to be uniformly distributed throughout the thickness of the films at a level of 10(17) - 10(18) cm(-3). It is likely that the impurities are located at the grain boundaries, which play a crucial role in controlling important characteristics of the films, such as electrical conductivity and electron emission. Density-functional based tight-binding (DFTB) molecular dynamics simulations were performed for diamond high-energy high-angle (100) twist grain boundaries with impurities such as N, Si and H.

引用

页码：483 / 487

页数：5

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