Effective kp-Hamiltonian and correct boundary conditions for envelope functions in A3B5-heterostructures. Method of invariants

TL;DR

This paper develops an effective kp-Hamiltonian with position-dependent parameters and correct boundary conditions for electrons and holes in A3B5-heterostructures, accounting for interface effects and spin-orbit interactions.

Contribution

It introduces a new form of kp-Hamiltonian incorporating interface-induced quadratic and linear terms, enabling accurate boundary conditions for heterostructure envelope functions.

Findings

Derived the two-band hole kp-Hamiltonian considering interface effects.

Identified additional terms in Hamiltonian due to interface spin-orbit interaction.

Provided a method to obtain correct boundary conditions for arbitrary heterointerface orientations.

Abstract

Method of invariants is used to obtain effective kp-Hamiltonian with position-dependent band parameters and correct boundary conditions for electron and hole envelope functions in A3B5-heterostructures with arbitrary interface orientation. It is shown that the presence of heterointerface yields additional quadratic-in-k and linear-in-k terms in kinetic energy operator of electron and hole due to non-commutativity of position-dependent band parameters and momentum operator. In particular, the conduction band Hamiltonian is determined by two position-dependent band parameters. Similarly for description of the valence band kp-Hamiltonian the three Luttinger parameters are no longer sufficient, and introducing of two additional parameters that determine quadratic-in-k terms, and additional nonrelativistic linear-in-k term, is necessary. The additional terms appear in kp-Hamiltonians due to interface effective spin-orbit interaction and variation of the Bloch functions across the interface. In the framework of this approach the two band hole kp-Hamiltonian is derived. Presence of heterointerface gives rise to short range interface corrections, which are determined by the method of invariants. The new form of the Hamiltonian allows us to obtain the correct boundary conditions for envelope functions of electron and hole in A3B5-heterostructures with arbitrary orientated abrupt heterointerfaces.