ZnGa_2Se_4:V^(3+)光谱的理论研究

Theoretical study on the absorption spectra for ZnGa_2Se_4:V^(3+)

应用区分t2和e轨道共价性的差异(包含静电部分和晶场部分)并考虑了低对称场的能量矩阵,在考虑和忽略静电参量B00的条件下,分别研究了t2和e轨道共价性的差异对三元半导体ZnGa2Se4:V 3+能级以及低对称分裂的影响;计算了ZnGa2Se4:V 3+晶体的能级的低对称分裂,并与实验值进行比较.计算结果与实验值符合很好.研究发现:在对ZnGa2Se4:V 3+晶体的光学性质进行理论研究时,在能量矩阵的静电和晶场部分同时考虑t2和e轨道共价性的差异是非常有必要的;晶场参量B00对ZnGa2Se4:V 3+的能级有重要影响,因此不能忽略.

This paper uses the energy matrix, considers the different covalence of t_,and e orbitals in both the electrostatic repulsions and the crystal-field potential and the influence of low symmetry field, while taking and not taking the crystal field parameter Boo into account, the efffects of the covalence on the energy levels of ZnGazSe4： V ^3＋ are investigated, respectively. The low symmetry splitting levels of ZnGa2Se4： V^ 3＋ are calculated, and compared with the experimental data. It is tbund that the different covalence of tzand e orbitals in both electrostatic repulsions part and crystal-field potential part should be considered when the optical properties of ZnGa2Se4：V ^3＋ are studied; the crystal field parameter Boo has an important contribution to the low symmetry splitting levels of ZnGa2Se4：V^ 3＋, and cannot be neglected. The calculated results are in good agreement with the experimental data.