Overcoordinated hydrogens in the carbon vacancy:: Donor centers of SiC

被引:42
作者
Gali, A
Aradi, B
Deák, P
Choyke, WJ
Son, NT
机构
[1] Tech Univ Budapest, Dept Atom Phys, H-1111 Budapest, Hungary
[2] Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA
[3] Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden
关键词
D O I
10.1103/PhysRevLett.84.4926
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Epitaxial silicon carbide is likely to contain hydrogen and vacancies (V); therefore, V + nH complexes are likely to influence its electronic properties. Using ob initio calculations we show that neutral and positive H atoms are trapped by carbon vacancies (V-C) in three-center bonds with two Si neighbors. The double positive charge state of V-C + H is not stable in equilibrium and in the triply positive state H binds only to one of the Si neighbors. At most two H atoms can be accommodated by a single V-C. The V-C + nH complexes have donor character and exhibit rather atypical vibration modes for Si-H bonds. Occupation levels and spin distributions were calculated and compared fur V-C + H and V-C.
引用
收藏
页码:4926 / 4929
页数:4
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