研究目的
Investigating the effect of strain and transverse electric field on the electronic properties and band gap modulation of ZrX2 (X = S, Se, Te) mono-layers.
研究成果
The study confirms that band gap can be successfully modulated by applying strain and transverse electric field. The mono-layers are found to be stable under applied strain as observed from their phonon spectrum. The population analysis indicates changes in d-population of Zr atoms and p-population of S, Se, Te atoms with strain.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The effect of strain and electric field is studied only up to certain limits.
1：Experimental Design and Method Selection:
Density functional theory based first-principles calculations were performed using the plane wave pseudo potential method as implemented in the QUANTUM-ESPRESSO code.
2：Sample Selection and Data Sources:
The study focused on mono-layers of ZrX2 (X = S, Se, Te).
3：List of Experimental Equipment and Materials:
QUANTUM-ESPRESSO code for calculations.
4：Experimental Procedures and Operational Workflow:
The crystal lattice of the materials was fully optimized without any symmetry constraints until each atom experiences a force less than
5：001 eV/?. The electronic properties were tuned by applying uniform biaxial tensile and compressive strain. Data Analysis Methods:
The phonon dispersion curves were determined using density functional perturbation theory.
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