研究目的
To investigate the structural, electronic, optical, and thermoelectric properties of Co-doped CdS, CdSe, and CdTe diluted magnetic semiconductors for potential applications in spintronic, optoelectronic, and thermoelectric devices.
研究成果
The Co-doped CdS, CdSe, and CdTe compounds exhibit ferromagnetic semiconducting nature due to exchange splitting from Co 3d-states hybridization with host lattice states. They are suitable for optical devices in the visible-ultraviolet range and show potential for spintronic and thermoelectric applications, though thermoelectric performance is reduced by Co doping and requires further optimization.
研究不足
The study is theoretical and computational, relying on DFT approximations which may not fully capture experimental realities. Co doping deteriorates thermoelectric performance, indicating a need for optimization in growth procedures and defect engineering to improve carrier concentrations.
1：Experimental Design and Method Selection:
The study uses density functional theory (DFT) with generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) functional to compute electronic, structural, optical, and thermoelectric properties. The FP-LAPW method as implemented in Wien2k software is employed.
2：Sample Selection and Data Sources:
Supercells of 32 atoms are constructed for Cd1-xCoxX (X = S, Se, Te) with x =
3：0625, using experimental lattice constants from literature. List of Experimental Equipment and Materials:
Computational software Wien2k is used; no physical equipment is mentioned.
4：Experimental Procedures and Operational Workflow:
Band structures, density of states, magnetic moments, dielectric functions, refractive index, absorption coefficient, optical conductivity, reflectivity, loss factor, electrical conductivity, thermal conductivity, thermopower, and power factor are calculated. Structural optimization is performed to determine stability.
5：Data Analysis Methods:
Data are analyzed using the Heisenberg model for Curie temperature, exchange constants, and various optical and thermoelectric parameters derived from DFT computations.
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