研究目的
Investigating the electronic, optical, and magnetic properties of ZnO co-doped with europium and promethium to enhance optical absorption in visible light.
研究成果
The study concludes that co-doping ZnO with Eu and Pm enhances its electronic, optical, and magnetic properties, particularly increasing the band gap and improving visible light absorption. These findings suggest potential applications in spintronics and optoelectronics.
研究不足
The study is theoretical and based on computational simulations, which may not fully capture all experimental conditions and variables. The practical synthesis and application of the co-doped ZnO materials in devices are not explored.
1：Experimental Design and Method Selection:
The study employed first-principle calculations using the Wien2k code based on the Full Potential Linearized Augmented Plane Waves (FP-LAPW) method with the modified Becke-Johnson (mBJ) approximation.
2：Sample Selection and Data Sources:
A supercell of 2x2x2 of zinc oxide host was chosen, doped with single atoms of Eu and Pm, and co-doped with both.
3：List of Experimental Equipment and Materials:
The calculations were performed using the Wien2k package.
4：Experimental Procedures and Operational Workflow:
The exchange correlation potential was treated using the modified Becke-Johnson approximation (mBJ) for all calculations. The atomic muffin–tin (MT) spheres were taken as
5：22 and 54 atomic units (a.u) for Eu and Pm, respectively. The cutoff was specified via the product RMT*Kmax, where RMT is the smallest muffin tin sphere radius and Kmax is the magnitude of the largest wave vector. Data Analysis Methods:
The optical properties were calculated using the dielectric function relation, with the real part obtained from the Kramers–Kronig transformation and the imaginary part from the density of states of materials.
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