A Study On Atomistic Simulations of Band Offsets in III-V Group Semiconductors

  • Atefeh Hassnieh

Student thesis: Master of Philosophy


The possibility of controlling the band offsets between semiconductor hetero structures, as a degree of freedom, has allowed the optimization of carrier confinement, ionization thresholds and is profoundly important property in electronic and opto electronic devices. For this purpose we have used first principles computation approach to investigate the afore mentioned properties.\indentIn the case of lattice-matched heterostructures, a lot of studies have been done which demonstrate that band offsets are independent from interface properties. However, in the case of mismatched heterojunctions, the case becomes complicated by the details of the interface features.\indent In this work, we present a review of calculation of a number of III-V semiconductor heterostructures and their alloys. For modelling the alloys, we employed the Virtual Crystal Approximation (VCA) method, using first principles approach.\indent In the conclusion we have presented suggestions for future work. We have also briefly indicated possible situations where the current method of study can be useful along with other caricaturization methods to provide us with valuable information about semiconductor heterojunctions, surfaces and interfaces.
Date of Award3 Jan 2014
Original languageEnglish
Awarding Institution
  • The University of Manchester
SupervisorMatthew Halsall (Supervisor) & Massimiliano Migliorato (Supervisor)


  • Density Functional Theory
  • Band offsets

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