研究目的
To study the structural and electronic properties of InP1-xSbx supercell structure at different percent of Sb incorporation for mid-infrared optoelectronic applications.
研究成果
The study concludes that InP1-xSbx material is competent for mid-infrared optoelectronic applications, with significant findings on structural stability, electronic properties, and the influence of SOC effect on band gap reduction and spin-orbit splitting energy.
研究不足
The study is computational and relies on theoretical models, which may not fully capture all experimental conditions or material behaviors. The variance in obtained values compared to previous reports is noted due to different computational methods.
1：Experimental Design and Method Selection:
The study employs the Density Functional Theory (DFT) formalism using the WIEN2K package, incorporating the PBE-GGA and TB-mBJ schemes for exchange-correlation potential and exchange potential calculations, respectively.
2：Sample Selection and Data Sources:
The study focuses on InP1-xSbx supercell structures at different Sb incorporations (x =
3：25, 50, and 75). List of Experimental Equipment and Materials:
The computational study utilizes the WIEN2K package for DFT calculations.
4：Experimental Procedures and Operational Workflow:
The study involves optimizing supercell lattice structures through total energy calculations, calculating structural properties from the equation of state, and analyzing DOS and band structure parameters.
5：Data Analysis Methods:
The analysis includes the calculation of band gap values, spin-orbit splitting energy, bowing coefficient, and effective mass values for conduction and valence sub-bands.
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