研究目的
To identify promising high-k dielectrics among non-oxide material groups through automated ab initio calculations.
研究成果
The study identified fluorides such as BiF3, LaF3, and BaBeF4 as promising high-k dielectrics, with properties comparable to industry-standard HfO2. The inverse relationship between Eg and k was confirmed across non-oxide compounds, with fluorides showing the most promising distribution of properties.
研究不足
The study was limited to binary and ternary non-oxide compounds, excluding 3d transition metal elements and large primitive cells due to computational constraints. The HSE@GGA scheme may underestimate band gaps for materials with Eg > 8 eV.
1：Experimental Design and Method Selection:
Automated ab initio calculations were performed to screen 869 compounds of binary carbides, nitrides, sulfides, phosphides, chlorides, and fluorides. The methodology included structural relaxation and calculation of Eg and k using the in-house automation package (AMP2).
2：2).
Sample Selection and Data Sources:
2. Sample Selection and Data Sources: Compounds were selected from the Inorganic Crystal Structure Database (ICSD), excluding those with 3d transition metal elements and large primitive cells.
3：List of Experimental Equipment and Materials:
Vienna ab initio simulation package (VASP) based on the projector augmented wave (PAW) pseudopotential was used for DFT calculations.
4：Experimental Procedures and Operational Workflow:
Structural relaxation and calculation of Eg and k were performed using the generalized gradient approximation (GGA) and hybrid functional (HSE06) for band gap estimation. Dielectric constants were calculated using density-functional perturbation theory (DFPT).
5：Data Analysis Methods:
The figure of merit (FOM) was assigned as Eg·k to rank candidate materials. Phonon analysis was performed to confirm dynamical stability.
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