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Advances in Nano Research
  Volume 2, Number 3, September 2014 , pages 157-172

Atomistic simulation of surface passivated wurtzite nanowires: electronic bandstructure and optical emission
Vinay U. Chimalgi, Md Rezaul Karim Nishat, Krishna K. Yalavarthi and Shaikh S. Ahmed

    The three-dimensional Nano-Electronic Modeling toolkit (NEMO 3-D) is an open source software package that allows the atomistic calculation of single-particle electronic states and optical response of various semiconductor structures including bulk materials, quantum dots, impurities, quantum wires, quantum wells and nanocrystals containing millions of atoms. This paper, first, describes a software module introduced in the NEMO 3-D toolkit for the calculation of electronic bandstructure and interband optical transitions in nanowires having wurtzite crystal symmetry. The energetics (Hamiltonian) of the quantum system under study is described via the tight-binding (TB) formalism (including sp3, sp3s* and sp3d5s* models as appropriate). Emphasis has been given in the treatment of surface atoms that, if left unpassivated, can lead to the creation of energy states within the bandgap of the sample. Furthermore, the developed software has been validated via the calculation of: a) modulation of the energy bandgap and the effective masses in [0001] oriented wurtzite nanowires as compared to the experimentally reported values in bulk structures, and b) the localization of wavefunctions and the optical anisotropy in GaN/AlN disk-in-wire nanowires.
Key Words
    NEMO 3-D; atomistic simulation; tight-binding; Wurtzite nanowire; optical anisotropy; internal fields; electronic structure
Vinay U. Chimalgi, Md Rezaul Karim Nishat, Krishna K. Yalavarthi and Shaikh S. Ahmed: Department of Electrical and Computer Engineering, Southern Illinois University at Carbondale, 1230 Lincoln Drive, Carbondale, IL 62901, USA

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