| Passivation of carbon dimer defects in amorphous SiO_2/4H–SiC(0001) interface:A first-principles study |
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| 引用本文： | 张轶杰,尹志鹏,苏艳,王德君.Passivation of carbon dimer defects in amorphous SiO_2/4H–SiC(0001) interface:A first-principles study[J].中国物理 B,2018(4). |
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| 作者姓名： | 张轶杰 尹志鹏 苏艳 王德君 |
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| 摘 要： | An amorphous SiO_2/4 H–Si C(0001) interface model with carbon dimer defects is established based on density functional theory of the first-principle plane wave pseudopotential method.The structures of carbon dimer defects after passivation by H_2 and NO molecules are established,and the interface states before and after passivation are calculated by the Heyd–Scuseria–Ernzerhof(HSE06) hybrid functional scheme.Calculation results indicate that H_2 can be adsorbed on the O_2–C = C–O_2 defect and the carbon–carbon double bond is converted into a single bond.However,H_2 cannot be adsorbed on the O_2–(C = C) –O_2 defect.The NO molecules can be bonded by N and C atoms to transform the carbon–carbon double bonds,thereby passivating the two defects.This study shows that the mechanism for the passivation of Si O_2/4 H–SiC(0001) interface carbon dimer defects is to convert the carbon–carbon double bonds into carbon dimers.Moreover,some intermediate structures that can be introduced into the interface state in the band gap should be avoided.
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