First-Principles Prediction of a 2D non-centrosymmetric Al2O3 with Tunable Piezoelectric and Electric-Field-Responsive Properties

Key Points

• This research aims to predict and characterize the properties of a new 2D non-centrosymmetric Al2O3 material.
• Used first-principles calculations to analyze the material properties.
• Employed the MAGUS structure search package for structure prediction.
• Focused on the stability and piezoelectric behavior of the identified structure.
• Identified a stable puckered hexagonal structure of Al2O3.
• Demonstrated tunable piezoelectric and electric-field-responsive properties in simulations.