Dopant concentration effects on Si$_{1-x}$Ge$_{x}$ crystals for emerging light-source technologies: A molecular dynamics study

Abstract

In this study, we conduct atomistic-level molecular dynamics simulations on fixed-sized silicon-germanium (Si$_{1-x}$Ge$_{x}$) crystals to elucidate the effects of dopant concentration and temperature on the crystalline inter-planar distances. Our calculations consider a range of Ge dopant concentrations between pure Si (0%) and 15%, and for both the optimised system state and a temperature of 300 K. We observe a linear relationship between Ge concentration and inter-planar distance and lattice constant, in line with the approximation of Vegard's Law, and other experimental and computational results. These findings will be employed in conjunction with future studies to establish precise tolerances for use in crystal growth, crucial for the manufacture of crystals intended for emerging gamma-ray crystal-based light source technologies.