研究目的
To determine the stable structure and to calculate the electronic properties of phosphosilicate glass (PSG) based on first-principles calculations.
研究成果
The study successfully determined the stable structure of PSG as –O3PO under O2-rich conditions, with –O3P becoming stable under O2-poor conditions. Electronic properties analysis revealed potential states inside the bandgap originating from non-bridged O atoms and 3-coordinate P atoms.
研究不足
The study's findings are based on computational models, which may not fully capture all aspects of real-world PSG structures. The GGA used underestimates the energy gap of SiO2, affecting the qualitative accuracy of deep level positions.
1：Experimental Design and Method Selection:
The study employed first-principles molecular dynamics calculations using a real-space density functional theory (RSDFT) code with Car–Parrinello molecular dynamics (CPMD) for simulated annealing.
2：Sample Selection and Data Sources:
A system consisting of α-quartz SiO2 (20 molecular units) and 2 P2O5 units was used.
3：List of Experimental Equipment and Materials:
Computational resources at the Supercomputer Center at the Institute for Solid State Physics, The University of Tokyo, were utilized.
4：Experimental Procedures and Operational Workflow:
Simulated annealing was performed at 4000 K for 4 ps, followed by cooling to 1000 K. Structural optimization was conducted until the force on each atom was minimized to less than
5：5 mRy ??Data Analysis Methods:
The density of states (DOS) and wave functions were calculated to analyze electronic properties.
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