摘要 : Carbon is a common substitutional impurity in Si. It traps hydrogen, and several {C,H} and {C,H,H} complexes have been observed by electrical and optical techniques. In this paper, we report (preliminary) first-principles molecula... 展开 Carbon is a common substitutional impurity in Si. It traps hydrogen, and several {C,H} and {C,H,H} complexes have been observed by electrical and optical techniques. In this paper, we report (preliminary) first-principles molecular-dynamics studies of the structures and energetics of substitutional carbon (C-s) and two {C-s,H,H) complexes. Complete vibrational spectra are obtained from linear response theory. The relative stability of the two {C-s,H,H} complexes is calculated as a function of temperature. (C) 2003 Elsevier B.V. All rights reserved. [References: 26] 收起