Structural and vibrational properties of Cs and {Cs,H,H} complexes in Si

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 (Cs) and two {Cs,H,H} complexes. Complete vibrational spectra are obtained from linear response theory. The relative stability of the two {Cs,H,H} complexes is calculated as a function of temperature