Institute of Physics, Chemnitz University of Technology, Chemnitz, Germany.
J Phys Condens Matter. 2011 Sep 14;23(36):365502. doi: 10.1088/0953-8984/23/36/365502. Epub 2011 Aug 25.
The interaction between oxygen vacancies and La atoms in the La doped HfO(2) dielectric were studied using first principles total energy calculations. La dopants in the vicinity of a neutral oxygen vacancy (V(O)) show lower formation energy compared to the La defects far from V(O) centres. La doping in HfO(2) leads to the shift of the defect states of oxygen vacancies towards the conduction band edge. A statistical average of this shift over several possible configurations of La atoms and V(O) shows that the incorporation of La effectively passivates the V(O) induced defect states leading to the reduction of the gate leakage current and improvement of the device reliability.
采用第一性原理总能量计算研究了掺杂 HfO(2) 介电材料中氧空位与 La 原子之间的相互作用。与远离 V(O) 中心的 La 缺陷相比，中性氧空位（V(O)）附近的 La 掺杂剂具有较低的形成能。La 在 HfO(2) 中的掺杂导致氧空位的缺陷态向导带边缘移动。对 La 原子和 V(O) 的几种可能构型的这种位移的统计平均值表明，La 的掺入有效地使 V(O) 诱导的缺陷态失活，从而降低栅极漏电流并提高器件可靠性。
