第一性原理研究ZrO₂晶体中的氧填隙  

Study on the Oxygen Interstitial in ZrO2 Crystals with First-Principles

作　　者：应杏娟[1] 国芮 

机构地区：[1]上海理工大学光电信息与计算机工程学院,上海 [2]上海理工大学理学院,上海

出　　处：《应用物理》2023年第9期357-367,共11页Applied Physics

摘　　要：本文利用第一性原理研究了单斜相结构ZrO2晶体中氧填隙Oi对晶体结构,电子结构和光学性质的影响。利用广义梯度近似GGA结合PBE交换泛函计算的带隙严重低于实验值,无法获取准确的缺陷转化能级。本文结合Alkauskas提出的带边修正的方法,采用杂化泛函的方法获取更准确的电子能带结构。采用有效尺寸修正(FNV)方案消除,由于引入周期性边界条件,带电缺陷间的不可忽视的自相互作用。通过以上的修正,我们可以得到准确的缺陷形成能和缺陷转化能级。通过一维位形坐标探究电子跃迁的过程以及能量的变化,基于Frank-Condon原理方法给出归一化的光谱线形图。计算得到 和 的吸收谱分别位于8.69 eV和7.06 eV,而发射峰位置分别位于5.20 eV和5.52 eV。氧填隙的吸收峰和发射峰均在紫外区。The effects of oxygen interstitial Oi in monoclinic ZrO2 crystal on the crystal structure, electronic structure and optical properties have been studied by First-Principles. The band gap calculated by generalized gradient approximation GGA combined with PBE exchange functional is seriously lower than the experimental value, and the accurate defect transformation level cannot be obtained. In this paper, combining the method of band edge modification proposed by Alkauskas, a hybrid functional method is used to obtain more accurate electronic band structure. The effective size correction (FNV) scheme is used to eliminate the non-negligible self-interaction between charged defects due to the introduction of periodic boundary conditions. Through the above correction, we can get the exact defect formation energy and defect transformation energy level. The process of electron transition and the change of energy are investigated by one-dimensional configuration coordinates, and the normalized spectral line diagram is given based on the Frank-Condon principle method. The calculated absorption spectra of and are 8.69 eV and 7.06 eV respectively, and the emission peaks are 5.20 eV and 5.52 eV respec-tively. The absorption and emission peaks of oxygen interstitial are both in the ultraviolet region.

关 键 词：ZrO₂晶体 第一性原理 FNV修正 光学性质 氧填隙 

分 类 号：G63[文化科学—教育学]