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.
Highlights
Silicon and germanium are very important semiconductor materials of group IV
The Si/Ge (001) heterojunction has been choosen by a number of investigators as a prototypical material system in which to study the effects of strain on band offset values [2,3]
Theoretical calculations of the Si/Ge (001) valence-band offset have been performed that explicitly incorporate the effects of strain;[2] these calculations have been confirmed by several experimental results[6,7] indicating that strain strongly influences the value of the valence band-offset
Summary
Silicon and germanium are very important semiconductor materials of group IV. Silicon and germanium have four valence electrons, so silicon and germanium have similar chemical and physical properties. DFT has proved to be highly successful in describing structural and electronic properties in a vast class of materials ranging from atoms and molecules to simple crystals to complex extended systems (including glasses and liquids). Possessing the exact exchange-correlation potential means that we solved the many-body problem exactly, which is clearly not feasible in solids We report the atomic structure of lattice-mismatched Si/Ge bulk heterostructure by first principle calculations based on DFT and discuss the average effective potential of Si/Ge system gives the ground-state total energy and electronic density. If we call i(r) the single-particle wave-functions, the kinetic energy of a non-interacting electrons system is:
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