A Numeric Approach for Investigating Electron Dynamics in Zinc‐Blende Semiconductor Heterostructures

Abstract

AbstractCharge transport via interfaces in materials is crucial in comprehending the constraints of many electronic devices. Gaining the knowledge and understanding of the processes entail when two materials form contact between them may allow designing better performance devices. Nonetheless, simulating experimental length scale structures puts a computational challenge. This work investigates several heterostructure systems of typical semiconductors with zinc‐blende unit cells forming an interface in the contact plane. The purpose is to understand the trends in the electronic properties of such heterostructures regarding the strain profile, as it occurs near the interface and far away in deeper atomic planes. The local band‐gap values of each layer of atoms are calculated to demonstrate how the gaps have changed with respect to the distance from the interface. Finally, the potential energy at the interface region is parameterized. The correlation between the transmission coefficient of the one‐electron wave function is analyzed to pass through the interface and interface characteristic parameters. The primary conclusion is that the system's electrostatic potential embeds the heterostructure's unique properties. It is demonstrated how one can predict the transmission coefficient of the electronic wave function at the interface by examining the material's potential parameters at the interface exclusively.