研究目的
Investigating the stability, spontaneous and induced polarization in monolayer MoC, WC, WS, and WSe using density functional theory calculations.
研究成果
The study predicts four new monolayers (MoC, WC, WS, and WSe) with buckled hexagonal geometry, demonstrating high stability, spontaneous out-of-plane polarization, and significant piezoelectric effects. These materials show promise for applications in nanoscale electronics and energy conversion devices.
研究不足
The study is based on computational predictions and lacks experimental validation. The polarization switching barriers and piezoelectric coefficients are theoretical estimates that may vary in practical applications.
1：Experimental Design and Method Selection:
Density functional theory calculations were employed to design and analyze the properties of buckled honeycomb binary monolayers. The Vienna Ab-initio Simulation Package (VASP) was used for these calculations.
2：Sample Selection and Data Sources:
The study focused on monolayer MoC, WC, WS, and WSe. The valence electron configurations used were Mo (5s1, 4d5), W (6s2, 5d4), S (3s2, 3p4), Se (4s2, 4p4), and C (2s2, 2p2).
3：2).
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Computational tools included VASP for DFT calculations, Phonopy code for phonon spectra, and the finite difference method for elastic constants.
4：Experimental Procedures and Operational Workflow:
Structures were optimized until the largest Hellmann-Feynman force component on each atom was less than 0.001 eV/?. A vacuum of 25 ? was constructed between periodic images to avoid artificial periodicity effects.
5：001 eV/?. A vacuum of 25 ? was constructed between periodic images to avoid artificial periodicity effects.
Data Analysis Methods:
5. Data Analysis Methods: The electronic band structure and density of states were performed with PBE and HSE06 functionals. Phonon spectra were carried out using the finite displacement method.
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