Mn2+、Mn4+共掺杂Zn2GeO4电子结构和光学性质的第一性原理的研究
The electronic and optical properties of Zn2GeO4 co-doped with Mn2+、Mn4+ by using DFT

利用第一性原理的局域密度近似（LDA）方法, 对Zn2GeO4, Mn2+掺杂Zn2GeO4，Mn2+、Mn4+共掺杂Zn2GeO4的光电性质进行了理论研究。结果表明，Mn2+、Mn4+掺杂可以提高Zn2GeO4的载流子浓度，从而改善Zn2GeO4的导电性。Mn2+离子的掺杂导致Zn2GeO4对光的吸收由紫外区域扩展到可见光区域， Mn2+、Mn4+共掺杂促进Zn2GeO4晶体对可见光的吸收能力大幅增加，因此Mn2+、Mn4+共掺杂Zn2GeO4可以用于制备高效率的光催化剂和发光材料。
Using the first principle of local density approximation (LDA) method, the photoelectric properties of Zn2GeO4, Mn2+ doped Zn2GeO4, Mn2+, Mn4+ Co-doped Zn2GeO4 were studied. The results show that Mn2+ and Mn4+ doping can improve the carrier concentration of Zn2GeO4 and improve the conductivity of Zn2GeO4. The doping of Mn2+ ions leads to the absorption of light from the ultraviolet region to the visible region. The Mn4+ and Mn2+ Co-doped Zn2GeO4 crystal can be used to increase the absorption capacity of Zn2GeO4. Therefore, Mn2+ and Mn4+ Co-doped Zn2GeO4 can be used to prepare high efficiency photo catalyst and luminescent materials.