Name
Title | ||
|---|---|---|
First-Principles Calculation Of Photoelectric Property In Upconversion Materials Through In3+ Doping |
Abstract | ||
|---|---|---|
Multicolor turning holds reat promise in optical intelligent recognition and optical imaging. Here, Er3+, Yb3+, and In codoped ZnO (Er/Yb/IZO) with a uniform block strucuture is obtained. The doping of In3+ ions enhances the multicolor upconversion luminescence (UCL) intensity of Er/Yb/IZO. Particularlly, the UCL of Er/Yb/I(2)ZO turns from red through yellow to dominant green emission via increasing density power from 2.54 to 10.19 W/cm(2), thus realizing the power sensitiviy. First-principles theory is used to design a In3+, Yb3+, and Er3+ codoped ZnO. The band structure, total density of state and optical coefficient of Er/Yb/IZO have been studied via a generalized gradient approximation within density functional theory (DFT). The potential electron density and total electron density of the O atom increase with In3+ and Er3+/Yb3+ doping, which indicate that substitution of Zn2+ by In3+ and Er3+/Yb3+ generate positive vacancies on the surface. The band gap of Er/Yb/IZO decreases compare with that of pure ZnO. Furthermore, the optical coefficient of In3+ doping is enhanced compare with that of pure ZnO via using DFT calculations. |
Year | DOI | Venue |
|---|---|---|
2021 | 10.1021/acs.jcim.0c01487 | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
DocType | Volume | Issue |
Journal | 61 | 2 |
ISSN | Citations | PageRank |
1549-9596 | 0 | 0.34 |
References | Authors | |
0 | 4 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Yuemei Li | 1 | 0 | 0.34 |
| Rui Wang | 2 | 8 | 5.36 |
| Yongmei Li | 3 | 0 | 0.34 |
| Wei Zheng | 4 | 0 | 0.34 |