Co-Y共掺杂ZnO光电性质的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波赝势法研究了本征ZnO、Co和Y单掺杂ZnO、Co-Y不同配位共掺杂ZnO的电子结构和光学性质。计算结果表明,在本文的掺杂浓度下,Co和Y单掺杂可以提高ZnO的载流子浓度,从而改善ZnO的导电性,Co-Y共掺时ZnO半导体进入简并状态,呈现金属性。Co掺杂ZnO会在可见光和近紫外区域发生吸收增强现象,而Y掺杂ZnO可以提高体系在紫外区域的吸收,其中由于Co离子和Y离子之间的协同效应,Co-Y共掺ZnO时体系对可见光和近紫外区域的光子能量吸收大幅增加,因此Co-Y共掺杂ZnO可以用于制作光电感应器件。

First-Principles Calculations of the Electronic Structure and Optical Properties of Co-Y Co-doped ZnO

The electronic structures and optical properties of intrinsic Co, Y doped and Co-Y co-doped ZnO compounds are calculated using the first principle pseudopotential method of plane wave based on the density functional theory. The results show that the conductivity of ZnO can be improved by Co and Y doping because of the increase in carrier concentration under the order of magnitude of the doping concentration in this paper. Co-Y co-doping leads to degeneration and makes ZnO metallic. Co-doped ZnO can show enhanced light absorption in the visible and near ultraviolet regions, while doping with Y enhances absorption in the ultraviolet region. Co-Y co-doping greatly increases the absorption of visible and near ultraviolet regions because of the synergistic effect between Y ions and Co ions, which can be used to prepare the opto-electronic devices.