Design of compound semiconductor alloys using molecular simulations

Simulation of solids provide a unique challenge because of the high densities involved which preclude use of any of the well established insertion/deletion methods used in the fluid phases. This provides an opportunity for the development of new methods to successfully measure the free energy of the solids and to improve the efficiency of the techniques used. Inter-atomic potential models are developed and investigated for applications of molecular simulation techniques to study solid fluid phase equilibria. Molecular simulation techniques are applied to determine the solubility diagrams for solid solutions, such as ternary and quaternary compound semiconductor alloys, and also to predict the structural properties, local composition and thermophysical properties of the above mentioned alloys. Compound semiconductor alloys have properties which are usefulfor the manufacture of optoelectronic devices. The application and continued development of java package called "etomica" (DAK group, University at Buffalo) for molecular simulations.

Compound semiconductors alloys are used in the manufacture of optoelectronic devices, such as high brightness Light Emitting Diodes and semiconductor laser diodes. The cost of development of these ternary and quaternary alloys into a marketable devices using only experimental research is very high. Using computer simulations in conjunction with experiments lower the costs involved in researching these alloys as simulations can be used to reduce the alternatives to the point where only the useful alloys can be subjected to experiments.