Ab initio calculation of shallow defects: Results for P-related donors in SiC

被引：1

作者：

Gerstmann, U ^{[1
]}

Rauls, E ^{[1
]}

Overhof, H ^{[1
]}

Frauenheim, T ^{[1
]}

机构：

[1] Univ Gesamthsch Paderborn, Fac Sci, D-33098 Paderborn, Germany

来源：

SILICON CARBIDE AND RELATED MATERIALS 2004 | 2005年 / 483卷

关键词：

doping; shallow defects; effective-mass theory; DFT; molecular dynamics;

D O I：

10.4028/www.scientific.net/MSF.483-485.501

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Combining efficient tight-binding molecular dynamics with ab initio Green's function calculations for effective-mass like defect states, we show that despite higher formation energies the incorporation of phosphorus at the carbon sublattice is favored by kinetic effects during the annealing processes. Based on the calculated hyperfine parameters the shallow P-1, P-2 donors can be attributed to this kind of incorporation (P-c or PcCsi) only.

引用

页码：501 / 506

页数：6

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