研究目的
Developing a quantum-mechanical microscopic model of the piezoelectric effect in 2D materials and computing the piezoelectric coefficients for various materials.
研究成果
The developed model of piezoelectric coefficients in 2D materials is analytical and physically transparent, showing sizeable piezoelectricity for materials like SiC, GeC, and SnC for the first time. Quantitative agreement with DFT results is within an order of magnitude or better, with potential for improvement through more refined band-structure models.
研究不足
The model's quantitative agreement with DFT results is within an order of magnitude or better, indicating room for improvement. The band-structure model may miss contributions from π-electrons and lattice dynamical effects.
1：Experimental Design and Method Selection:
A Keating-like model is used for the strain energy minimization to obtain the internal atomic displacement. A bond-orbital model is employed to compute the effective piezoelectric charge, considering atomic displacements and electronic charge redistribution.
2：Sample Selection and Data Sources:
The study focuses on II-VI, III-V, and IV-IV materials that can stably form in the planar hexagonal structure.
3：List of Experimental Equipment and Materials:
The model requires atomic energies and elasticity constants of the materials as input parameters.
4：Experimental Procedures and Operational Workflow:
The piezoelectric coefficients are derived from analytical expressions involving the piezoelectric charge and internal displacement.
5：Data Analysis Methods:
The results are compared with existing DFT calculations and experimental data where available.
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