Density functional theory (DFT) with the Heyd-Scuseria-Ernzerhof hybrid functional has been used to predict the stability, formation energy, geometric structure, and the charge state transition levels of the C_iO_i(Si_i)_n (i = interstitial) defect complex in silicon for n = 0, 1, 2. The effect of hydrogen passivation on the properties of the C_iO_i(Si_i)_n defect complex is also investigated. The results for the binding energies confirm the stability of the defect complexes at neutral charge state. The charge state transition levels show that C_iO_i induces a shallow donor level and a deep acceptor level. The C_iO_iSi_i and C_iO_i(Si_i)₂ however induced deep donor levels. After hydrogen passivation, the acceptor level of the C_iO_iSi_i and the C_iO_i(Si_i)_i defect complexes disappear and the donor levels for all the defect complexes move deeper in the band gap.

Heyd-Scuseria-Ernzerhof混合函数的密度泛函理论（DFT）已用于预测C _i O _i（Si _i）_n（i =间隙）的稳定性，形成能，几何结构和电荷状态跃迁水平）n = 0、1、2时硅中的缺陷配合物。还研究了氢钝化对C _i O _i（Si _i）_n缺陷配合物的性能的影响。结合能的结果证实了缺陷配合物在中性电荷状态下的稳定性。电荷状态转变水平表明C _i O _i诱导较浅的供体水平和较深的受体水平。然而，C _i O _i Si _i和C _i O _i（Si _i）₂诱导了深的供体水平。氢钝化后，C _i O _i Si _i和C _i O _i（Si _i）_i缺陷配合物的受主能级消失，所有缺陷配合物的供体能级在带隙中移动得更深。