A General and Interpretable Adatom Model for Classifying Surface Morphologies of Nonmetallic Elements on Metal...

Area of Science:

• Surface Science
• Materials Science
• Computational Materials Science

Background:

• Predicting surface morphologies of deposited nonmetallic elements on metal substrates is crucial for materials design.
• Understanding the interplay between interfacial interactions and adatom self-aggregation is key to controlling surface structures.

Purpose of the Study:

• To present a general and interpretable adatom model for predicting stable surface morphologies.
• To classify distinct surface morphologies arising from nonmetal-metal substrate combinations.
• To guide the controlled epitaxial growth of two-dimensional materials through substrate engineering.

Main Methods:

• Calculating formation energies of isolated adatoms on various metal surfaces.
• Utilizing first-principles calculations for 15 nonmetallic elements and nine metal substrates.
• Developing substrate engineering strategies, including surface alloying.

Main Results:

• The adatom model successfully predicts and explains stable surface morphologies.
• Four distinct surface morphologies were classified based on nonmetal-metal interactions.
• Model predictions show strong agreement with experimental data, identifying inconsistencies and predicting new structures.

Conclusions:

• The adatom model provides a powerful tool for understanding and predicting surface morphologies.
• Substrate engineering strategies can effectively modulate interfacial interactions for controlled material growth.
• The study offers valuable guidance for future research in two-dimensional materials synthesis.