A refined parameterization of the analytical Cd-Zn-Te bond-order potential

Area of Science:

• Materials Science
• Computational Chemistry
• Condensed Matter Physics

Background:

• Analytical bond order potentials are crucial for simulating complex material systems.
• Existing Cd-Zn-Te potentials accurately model various phases but overpredict the CdTe lattice constant.
• Accurate potentials are essential for reliable crystalline growth and property trend analysis.

Purpose of the Study:

• To report an updated parameterization of a CdTe bond order potential.
• To address the overprediction of the zinc-blende CdTe lattice constant by previous models.
• To provide a more accurate potential for Cd-Zn-Te system simulations.

Main Methods:

• Refinement of an analytical bond order potential for the Cd-Zn-Te system.
• Parameterization focused on improving the prediction of the CdTe lattice constant.
• Validation through comparisons with experimental data and quantum mechanical calculations.

Main Results:

• An updated Cd-Zn-Te bond order potential parameterization is presented.
• The refined potential demonstrates improved accuracy in predicting the CdTe lattice constant.
• The new potential's characteristics are evaluated against existing models and ab initio calculations.

Conclusions:

• The refined CdTe bond order potential offers enhanced accuracy for Cd-Zn-Te system simulations.
• This improved potential facilitates more reliable crystalline growth and defect studies.
• The updated parameterization contributes to advancing computational materials science research.