How Can Effective Mass Discontinuity Be Managed in Quantum Well Simulations?

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SUMMARY

This discussion focuses on managing effective mass discontinuity in finite element simulations of electrons in quantum wells, specifically in InGaAs heterostructures. The primary challenge is addressing the discontinuity of the kinetic energy operator across the InAs-GaAs interface, where the effective mass changes. The kinetic energy matrix is defined using the standard finite element method, but requires modification to ensure proper "stitching" of wave functions across the interface. The user seeks a numerical approach to implement this, as analytical methods are not feasible for their intended developments.

PREREQUISITES
  • Understanding of finite element methods in quantum mechanics
  • Familiarity with effective mass theory in semiconductor physics
  • Knowledge of matrix representation of differential operators
  • Experience with numerical simulation techniques
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  • Learn about effective mass models in semiconductor heterostructures
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Researchers and engineers working on quantum simulations, particularly in semiconductor physics, as well as those developing numerical methods for modeling electron behavior in heterostructures.

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I am making a finite elements simulation of electrons in the bottom of the conduction band of some material. To do so I assume that the electrons move in the bottom of a flat well with their original mass replaced by the effective mass. The idea is to calculate wave functions for electrons living in the bottom of a heterostructure well, as for example in InGaAs, which has a potential profile as shown on the attached picture.
However for the simulation I have some problems with the "discontinuity" of the kinetic energy operator across the InAs-GaAs interface. The kinetic energy is a matrix given by:
2/2m_eff * 1/Δx2 *A
, where A is a matrix defined by:
A(i,i)=-2
A(i+1,i)=1
A(i,i+1)=1
,i.e. the standard form for the second derivative in the finite element method.
However across the interface the effective mass changes from the effective mass for InAs to the effective mass for InAs. How can I write up the matrix for the kinetic energy such that it "stitches" the wave functions from the two segments correctly together?
If I did it analytically I would have some boundary conditions to use, but I need to do this numerically since I am going to develop it further in a way, where a numerical approach is crucial.
 

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On similar discontinuity with charge densities I use ##tanh## approximation for the conduct area.
 

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