研究目的
To investigate the effect of strain on the electronic and optical properties of lead-free double perovskite Cs2AgInCl6 solar cell compound using first principle calculations.
研究成果
The study concludes that the lead-free double perovskite Cs2AgInCl6 exhibits a direct band gap nature, good absorption spectrum in the visible energy range, and appropriate responses for reflectivity and refraction. The application of strain systematically varies the electronic and optical properties, indicating potential for optoelectronic and photovoltaic applications.
研究不足
The study is limited to computational simulations and does not include experimental validation of the strain effects on the material's properties. The range of strain applied is from -5% to +5%, which may not cover all practical scenarios.
1:Experimental Design and Method Selection:
The study employs the full potential linearized augmented plane wave (FP-LAPW) method within the Wien2k code for density functional computations. Exchange and correlation potentials are used as prescribed by Perdew et al. and the Tran-Blaha modified Becke-Johnson (mBJ) potential.
2:Sample Selection and Data Sources:
The lattice parameters for Cs2AgInCl6 were initially taken from earlier reported data and optimized using the energy optimization tool in Wien2k.
3:2k. List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: The Wien2k code is used for computations.
4:Experimental Procedures and Operational Workflow:
The computations include energy bands, total and atom-specific density of states (DOS), real and imaginary parts of dielectric tensor, absorption spectra, reflectivity, and refraction under different strain values.
5:Data Analysis Methods:
The results are analyzed in terms of electronic structure and optical properties, with comparisons to available experimental data.
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