What is it about?
Scientists and engineers use computer simulations to understand how materials behave under different conditions. In this work, we developed a new model to describe the atomic interactions in gallium–indium phosphide (GaₓIn₁₋ₓP), a semiconductor widely used in solar cells, lasers, and high-speed electronics. Our model makes it possible to predict how the material’s mechanical strength, crystal structure, vibrations, and thermal properties change depending on how gallium and indium atoms are arranged. These insights help researchers design better materials for optoelectronic and energy applications, reducing the need for costly and time-consuming experiments.
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Why is it important?
This is the first computer model that makes it possible to study gallium–indium phosphide with molecular dynamics, a simulation method that can follow millions of atoms over long times. Earlier approaches could only look at very small systems. Our model opens the door to realistic simulations of this semiconductor alloy, helping researchers design better materials for advanced electronics and solar cells.
Perspectives
The next step is to use this model to explore layered structures, where very thin layers of gallium–indium phosphide are stacked together. The way heat and vibrations move through these layers can change depending on their thickness, which is important for advanced electronic and optical devices. Another important direction is to study how these materials perform under extreme conditions, such as the intense radiation and temperature variations found in space. Because they could be used in solar panels on satellites, it is also essential to understand how they respond to impacts from micrometeorites and other harsh environments.
Cesar I Ribeiro-Silva
Read the Original
This page is a summary of: Development of an interatomic potential for GaxIn1−xP and its application in describing the mechanical, structural, vibrational, and thermal properties as a function of atomic ordering, Journal of Applied Physics, August 2025, American Institute of Physics,
DOI: 10.1063/5.0286512.
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