First-principles study of the valence band offset between silicon and hafnia

被引：12

作者：

Tuttle, Blair R. ^{[1
]}

Tang, Chunguang

Ramprasad, R.

机构：

[1] Penn State Erie Behrend Coll, Dept Phys, Erie, PA 16563 USA

[2] Univ Connecticut, Inst Sci Mat, Dept Chem Mat & Biomol Engn, Storrs, CT 06269 USA

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.75.235324

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles density-functional calculations are used to examine the interface structures for crystalline hafnia strained to fit epitaxially on Si(001). The valence band offset has been calculated for several model heterojunctions. The results are compared to experiments and previous calculations. Interface structure and HfO2 band tails are found to be important for band offset formation.

引用

页数：7

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