研究目的
Investigating the effect of exchange-correlation potential on InPS4 electronic structure and studying its optical, thermoelectric, and elastic properties.
研究成果
The mBJ+U method provides the most reliable electronic structure of InPS4, closely matching experimental data. InPS4 exhibits unique optical, thermoelectric, and elastic properties, making it a promising material for optoelectronic applications.
研究不足
The study's limitations include the computational cost and time required for high-accuracy methods like GW technique, and the potential underestimation of band gaps by LDA and GGA approaches.
1：Experimental Design and Method Selection
The study applied GGA, GGA+U, mBJ, and mBJ+U potentials in the Kohn–Sham framework using the full potential APW+lo method.
2：Sample Selection and Data Sources
The InPS4 crystal structure was simulated based on experimental unit cell parameters and atomic positions.
3：List of Experimental Equipment and Materials
WIEN2k program for DFT calculations, BoltzTrap code for thermoelectric properties evaluation.
4：Experimental Procedures and Operational Workflow
The study involved applying small deformations to the lattice system to achieve corresponding total energies of distorted systems, treated by Elastic package in WIEN2k program.
5：Data Analysis Methods
The optical constants were calculated following the procedure reported in previous studies, and thermoelectric properties were evaluated based on the Boltzmann transport theory within constant scattering time approximation.
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