The Atomic Structure of Lattice-Mismatched Si/Ge Bulk Heterostructures by Using the Density Functional Theory

Abstract

We present results for the atomic structure of lattice-mismatched Si/Ge bulk heterostructures by first-principles calculations based on the density functional theory. We also analyze the ground state, lattice constant, total energy, and average effective potential of Si/Ge bulk heterostructures which are modeled as monolayer and bilayer in the (001) direction investigated by using the plane wave self consistent field. Finally, an obvious difference between effective potentials of Si and Ge is observed in the result of calculations. It has been useful in the making of quantum wells of materials such as Si and Ge. Therefore, it has an important role in the invention of electronic and opto-electronic devices.