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采用定域密度泛函离散变分方法（ＬＤＦＤＶＭ）计算了Ｓｉ中掺Ｅｒ的原子构型与电子特性，并计算了Ｏ共掺杂对Ｓｉ中掺Ｅｒ体系的原子构型与电子特性的影响．结果表明，在没有Ｏ共掺杂时，Ｅｒ处于四面体间隙位置时能量最低，此时Ｅｒ的５ｄ轨道在Ｓｉ的导带中引入浅的共振态．处于替代位置的Ｅｒ形成能略高，Ｅｒ的５ｄ轨道在Ｓｉ的导带顶附近引入了受主态．当有Ｏ存在时，体系的形成能降低，能量最低的构型是Ｅｒ处于六角形间隙位置，周围有６个Ｏ，此时Ｅｒ的５ｄ轨道在Ｓｉ的导带下约为０．３ｅＶ处引入杂质态．从而解释了Ｓｉ中掺Ｅｒ体系在有Ｏ和没有Ｏ共掺杂时原子构型的变化，以及Ｏ的存在可以提高Ｅｒ在Ｓｉ中的固溶度等实验现象，并初步解释了深能级瞬态谱对Ｅｒ和Ｏ共掺杂Ｓｉ体系测量的实验结果．
The atomic configuration and electronic properties of Er doped in Si were calculated by using the localized density functional-discrete variational method (LDF-DVM). The atomic configuration and electronic properties of Er-doped Si in Si were calculated. Impact. The results show that in the absence of O co-doping, Er has the lowest energy in the tetrahedral interstitial region. At this time, the 5d orbit of Er introduces a shallow resonant state in the conduction band of Si. Er formation at alternative sites can be slightly higher and Er’s 5d orbit introduced an acceptor state near the top of the conduction band of Si. When O is present, the formation of the system can be reduced. The least energetic configuration is that Er is in the hexagonal gap with 6 O surrounding, and the 5d orbit of Er is introduced at about 0.3 eV under the conduction band of Si Impurity state. The results show that the atomic configuration change of Er-doped system in Si with and without O co-doping and the existence of O can improve the solubility of Er in Si. The experimental results show that the deep level transient Experimental results on the measurement of Er and O codoped Si by.