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Manuscript Title: Interface simulation of strained and non abrupt III-V quantum wells. Part 1: band profile calculation.
Authors: C. Lamberti
Program title: BANDSTRAIN
Catalogue identifier: ADCM_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 93(1996)53
Programming language: Fortran.
Computer: VAX-6420.
Operating system: VMS v.5.3-1.
RAM: 13K words
Word size: 32
Keywords: Solid state physics, Other, Iii-v semiconductors, Semiconductor Heterojunctions, Strained layers, Quantum wells, Buried interfaces.
Classification: 7.7.

Nature of problem:
Biaxial compression or tension induced by the presence of a mismatch between the lattice parameter of the substrate and the growth epitaxial layers implies a deformation of the bands profiles of electrons, heavy and light holes along the growth axis [2] causing the removal of the degeneration of the heavy and light holes bands. Due to the technological difficulties in executing instantaneous group V switches even non intentionally strained III-V heterostructures present strained layer at the interfaces [3-5]. The construction of the band alignment across the interface is done following the Van de Walle-Martin model solid theory [6]. The output of this program are used by the program PLSIMUL [7] to compute the allowed energy levels for electrons, heavy and light holes confined in the simulated band profiles. Some results obtained with this software have been presented at two conferences and have been described in a PHD thesis [1].

Restrictions:
No data of III-V binary alloys containing Al (AlP and AlAs) has been considered; making so impossible the simulation of Al based hetero- structures e.g. the GaAlAs/GaAs system.

Unusual features:
Hypothetical structures, strained on any (even if non commercial) In1-zGazAswP1-w substrates can be hypothesized and simulated.

Running time:
Few seconds.

References:
[1] C. Lamberti, C. Papuzza and A. Antolini, in proc. 7th European Workshop on Molecular Beam Epitaxy, Bardonecchia (I), March 07-10, 1993; C. Lamberti, in proc. 2o National Conference on Chemical Informatic, Bologna, February 16-18, 1994, p. 23-24; C. Lamberti, PHD thesis in Physics, Chapter 6, University of Turin, 1993.
[2] T.Y. Wang and G.B. Stringfellow, J. Appl. Phys. 67(1990)344.
[3] A. Antolini, P.J. Bradley, C. Cacciatore, D. Campi, G. Gastaldi, F. Genova, M. Iori, C. Lamberti, G. Morello, C. Papuzza and C. Rigo, IEEE J. Elect. Mat. 21(1992)233.
[4] F. Genova, A. Antolini, L. Francesio, G. Gastaldi, C. Lamberti, C. Papuzza and C. Rigo, J. Crystal. Growth 120(1992)333.
[5] A. Antolini, L. Francesio, L. Gastaldi, F. Genova, C. Lamberti, L. Lazzarini, C. Papuzza, C. Rigo and C. Salviati, J. Crystal Growth 127(1993)189.
[6] C.G. Van de Walle and R.M. Martin, Phys. Rev B 34(1986)5621; ibid., B 35(1987)8154; S. Satpathy, R.M. Martin and C.G. Van de Walle ibid., B 38(1988)13273.
[7] C. Lamberti, Comput. Phys. Commun., submitted.