Hello everybody!
I'm currently trying to model a heterostructure nanowire. In order to study the IV characteristics using DFT-NEGF formalism, I need to build my device using realistic geometric parameters. The parameters for each crystal separately are well known, but I've been trying to find a geometric description of the interface InAs/InP. Can anyone help me with some references to experimental or theoretical work done on the subject? Thank you!
Hi Sebastian,
I'm assuming that both the crystal have the same phase (fcc). The lattice mismatch between InAs and InP is not that big, probably the assumption of pseudomorphic growth is save. You find the basic theory of pseudomorphic growth in many solid state physics or device physics textbooks (for example, Cardona, fundamentals of semiconductors). You can relax the structure with any reliable method which takes into account internal strain: classical force field, dft etc. The main point is that, give InAs as a substrate, you fix the starting InP lattice such that it matches with InAs at surface. Be aware that dft here can be pretty heavy, as usually you need to calculate quite a large cell to ensure strain relaxation at the boundary.
There's plenty of literature about classical force field, continuum models and so on.
You can search for the works from D. Bimberg, G. Klimeck, A. Zunger, Y.M. Niquet (and many relevant others who I am not mentioning).
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