研究目的
To study the structural, dynamical, and electronic properties of the liquid, supercooled liquid, and amorphous phases of In2Te5 using density functional molecular dynamics simulations.
研究成果
The study reveals that the liquid phase of In2Te5 is characterized by a mixture of defective octahedral and tetrahedral local environments of In atoms, while the amorphous phase displays a mostly tetrahedral local geometry. The electronic properties show the opening of a mobility gap in In2Te5 at about 150 K below the liquidus temperature, indicating a semiconductor-to-metal transition.
研究不足
The study is limited by the computational resources available and the approximations inherent in the density functional theory, such as the use of pseudopotentials and the choice of the exchange and correlation functional. The simulations also do not account for all possible experimental conditions and sample variations.
1：Experimental Design and Method Selection:
Density functional molecular dynamics simulations were performed using the CP2k suite of programs with the rVV10 exchange and correlation functional, which includes van der Waals interactions.
2：Sample Selection and Data Sources:
Models of liquid, supercooled liquid, and amorphous In2Te5 were generated in a cubic supercell containing 301 atoms with periodic boundary conditions.
3：List of Experimental Equipment and Materials:
The simulations utilized Goedecker-type pseudopotentials with three and six valence electrons for In and Te, respectively, and a Triple-Zeta-Valence plus Polarization (TZVP) Gaussian-type basis set.
4：Experimental Procedures and Operational Workflow:
Liquid models were generated by thermalizing the system at 2000 K for 30 ps, followed by quenching to 1000 K for 5 ps, and equilibration at 990 K for about 5 ps. Amorphous models were generated by quenching the liquid from 990 K to 300 K in about 100 ps.
5：Data Analysis Methods:
Structural properties were analyzed through partial pair correlation functions, coordination numbers, and bond angle distributions. Electronic properties were studied through the electronic density of states and the Tauc gap.
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