Evaluation of the Morse potential function coefficients for germanene by the first principles approach

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Materials Science

Background:

• Germanene, a two-dimensional allotrope of germanium, is a promising material for nanoelectronic applications.
• Understanding its mechanical properties is crucial for designing and fabricating stable germanene-based devices.

Purpose of the Study:

• To investigate the atomic structure and mechanical properties of germanene nanosheets.
• To compute the tensile and shear properties under various strain conditions.
• To determine the parameters for the modified Morse potential for Ge-Ge interactions.

Main Methods:

• First principles calculations based on density functional theory.
• Application of uniaxial and biaxial tensile strains, and shear strain.
• Simulation of mechanical behavior under tensile loading up to the plastic range.

Main Results:

• Young's modulus for armchair and zigzag germanene nanosheets were calculated as 52.8 N/m and 49.9 N/m, respectively.
• Poisson's ratio values for armchair and zigzag germanene nanosheets were found to be 0.35 and 0.29, respectively.
• Parameters for the modified Morse potential describing Ge-Ge interactions were computed.

Conclusions:

• Germanene nanosheets exhibit distinct mechanical properties dependent on their crystallographic orientation (armchair vs. zigzag).
• The calculated mechanical parameters provide essential data for the theoretical modeling and practical application of germanene.
• The study establishes a foundation for further research into the mechanical reliability and deformation mechanisms of germanene.