Nanoscale Solid-State Lighting Device Simulator

Simulates the electronic and optical properties of nanoscale solid-state lighting devices in III-N material systems

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Version 1.2 - published on 28 Jan 2019

doi:10.21981/3BN4-CR53 cite this

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Recently, optical emitters using InGaN nanostructures (quantum dots and nanowires) have attracted much at­tention for applications in lasers, solid-state lighting, solar cells, consumer displays, as well as diagnostic medicine and biological imaging. Compared to conventional bulk and quantum well (QW) structures, nanostructured devices offer several benefits as follow: 1) Strain in nanostructures is, to a large extent, re­laxed and, therefore, threading dislo­cations can be smaller leading to increased quantum efficiency; 2) The fact that the con­cen­tration of strain-induced defects is small in nanostruc­tures allows the use of higher indium content and more design freedom in bandgap engineering in the device, which poten­tially could lead to full-spectrum LEDs (as well as solar cells); and 3) Nanostructures used in the active region of optical devices provide im­proved elec­tron con­finement (due to strongly peaked energy dependence of den­sity-of-states) and thus higher temperature stability of threshold current and luminescence.

The great majorities of InN/GaN nanostructures crystal­lize in the ther­modynamically stable wurtzite symmetry and are grown along the polar [0001] direction. Since the het­eroepitaxy of InN on GaN involves a lattice mismatch of ~11%, these structures gener­ally exhibit atomically inhomo­geneous and long-range internal structural and electrostatic fields origi­nating mainly from: (i) the fundamental crystal atomicity and the interface discontinuity between two dissimilar materials, (ii) atomistic strain distribution, (iii) piezoelectricity, and (iv) spontaneous polarization (pyroelectricity). The magni­tude of the electrostatic built-in field has been estimated to be on the order of MV/cm. Such fields spatially separate the electrons and holes, which leads to a reduction in the optical transition rate (enhanced ra­diative lifetimes) and pronounced polarization anisotropy in optical emission/absorption. Therefore, electronic and optical properties of these nanostructures are expected to be strong functions of an intricate interplay between the atomistic struc­tural fields and the quantum mechanical size quantization effects.

The nanoSSL simulator allows one to study the electronic bandstructure and optical properties of wurtzite GaN/InN/GaN disk-in-wire structures. Using the simulator one can: (i) Explore the origin and nature of various built-in fields including crystal atomicity, strain fields, piezoelectric, and pyroelectric potentials; (ii) Quantify the role of these internal fields on the electronic bandstructure in terms of shift in energy levels and split (non-degeneracy) in the excited P states, and (iii) Demonstrate how the atomistically-calculated electronic structures lead to strongly suppressed optical transitions and pronounced growth-plane optical polarization anisotropy in these emerging reduced-dimensionality LEDs. 

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This work was supported by National Science Foundation Grant No. 1102192.

Support for the computational resources from the ORAU/ORNL High-Performance Computing Grant 2009 and NSF CRI 0855221 are also acknowledged.


  1. Md. Rezaul Karim Nishat, Mayada M. Taher, and Shaikh S. Ahmed, “Million-Atom Tight-Binding Modeling of Nonpolar a-Plane InGaN Light Emitters," Journal of Computational Electronics, vol. 17, no. 4, pp. 1630–1639, 2018.
  2. Mayada Taher and Shaikh Ahmed, “III-Nitride Multiple Disk-in-Wire Laser Structures: Effects of Crystal Orientation and Spacer Size,” Optical Materials, vol. 83, pp. 104–110, 2018.
  3. Md Rezaul Karim Nishat, Saad M. Alqahtani, Vinay U. Chimalgi, Neerav Kharche, and Shaikh S. Ahmed, “Atomistic Modeling of Nonpolar m-Plane InGaN Disk-in-Wire Light Emitters,” Journal of Computational Electronics, vol. 16, no. 3, pp. 814–824, 2017.
  4. Saad Mubarak Al-Qahtani, Abdulmuin Abdullah, Md. Rezaul Karim Nishat and Shaikh Ahmed, “Diameter Dependent Polarization in ZnO/MgO Disk-in-Wire Emitters: Multiscale Modeling of Optical Quantum Efficiency,” Superlattices and Microstructures, vol. 103, pp. 48–55, 2017.
  5. Vinay Chimalgi, Md. R. K. Nishat, and Shaikh Ahmed, “Nonlinear Piezoelectricity and Efficiency Droop in Hexagonal In(Ga)N/GaN Disk-in-Wire LEDs,” Superlattices and Microstructures, vol. 84, pp. 91–98, 2015.
  6. Shaikh Ahmed, Sasi Sundaresan, Hoon Ryu, and Muhammad Usman, “Multimillion-Atom Modeling of InAs/GaAs Quantum Dots: Interplay of Geometry, Quantization, Atomicity, Strain, and Linear and Quadratic Polarization Fields,” Journal of Computational Electronics, vol. 14, pp. 543–556, 2015.
  7. Sasi Sundaresan, Vamsi Gaddipati, and Shaikh Ahmed, “Effects of Spontaneous and Piezoelectric Polarization Fields on the Electronic and Optical Properties in GaN/AlN Quantum Dots: Multimillion-Atom sp3d5s* Tight-Binding Simulations,” Int. J. Numer. Model., vol. 28, pp. 321–334, 2015.
  8. Vinay Chimalgi, Krishna Yalavarthi, Md Rezaul Karim Nishat, and Shaikh Ahmed, “Atomistic Simulation of Surface Passivated Wurtzite Nanowires: Electronic Bandstructure and Optical Emission,” Adv. Nano Research, vol. 2, no. 3, pp. 157–172, December 2014.
  9. Vinay Chimalgi, Neerav Kharche, and Shaikh Ahmed, “Effects of Substrate Orientation on Opto-Electronic Properties in Self-Assembled InAs/GaAs Quantum Dots,” Journal of Computational Electronics, vol. 13, pp. 1026–1032, November 2014.
  10. Krishna Yalavarthi, Vinay Chimalgi and Shaikh Ahmed, “How Important is Nonlinear Piezoelectricity in Wurtzite GaN/InN/GaN Disk-in-Nanowire LED Structures?” Optical and Quantum Electronics, vol. 46, pp. 925–933, 2014.
  11. Shaikh Ahmed, Mihail Nedjalkov, and Dragica Vasileska, “Comparative Study of Various Self-Consistent Event Biasing Schemes for Monte Carlo Simulations of Nanoscale MOSFETs,” Theory and Applications of Monte Carlo Simulations, no. 5, pp. 109–133, 2013.
  12. Ky Merrill, Krishna Yalavarthi and Shaikh Ahmed, “Giant Growth-Plane Optical Anisotropy in c-Plane Wurtzite GaN/InN/GaN Dot-in-Nanowires,” Superlattices and Microstructures, vol. 52, no. 5, pp. 949–961, 2012.
  13. Shaikh Ahmed, Neerav Kharche, Rajib Rahman, Muhammad Usman, Sunhee Lee, Hoon Ryu, Hansang Bae, Steve Clark, Benjamin Haley, Maxim Naumov, Faisal Saied, Marek Korkusinski, Rick Kennel, Michael Mclennan, Timothy B. Boykin, and Gerhard Klimeck, “Multimillion Atom Simulation of Electronic and Optical Properties of Nanoscale Devices using NEMO 3-D,” Encyclopedia of Complexity and Systems Science, Article ID: 60515, Chapter ID: 343, June, 2013.
  14. Md Rezaul Karim Nishat, Archana Tankasala, Kharche Neerav, Rajib Rahman, and Shaikh Ahmed, “Multiscale-Multiphysics Modeling of Nonpolar InGaN LEDs,” IEEE-NANO 2017, Proc. of 17th IEEE Conference on Nanotechnology, pp. 85–88, 2017.
  15. Abdulmuin M. Abdullah, Md Rezaul Karim Nishat, Shaikh Ahmed, “Atomistic Simulation of III-Nitride Core-Shell QD Solar Cells,” IEEE-NANO 2017, Proc. of 17th IEEE Conference on Nanotechnology, pp. 155–158, 2017.
  16. Md. R. Nishat, S. Alqahtani, Y. Wu, V. Chimalgi, and S. Ahmed, “GaN/InGaN/GaN Disk-in-Wire Light Emitters: Polar vs. Nonpolar Orientations,” International Workshop on Computational Electronics (IWCE) 2015, West Lafayette, IN, USA, pp. 1-2, 2-4 Sept. 2015.
  17. Krishna Yalavarthi, Vinay Chimalgi, Sasi Sundaresan and Shaikh Ahmed, “Modeling InGaN Disk-in-Wire LEDs: Interplay of Quantum Atomicity and Structural Fields,” Technical proceedings of SISPAD 2012, Denver, Colorado, USA, pp. 221–224, September 5-7, 2012
  18. Sasi Sundaresan, Krishna Yalavarthi, and Shaikh Ahmed, “Electronic Structure and Optical Transitions in AlN/GaN Quantum Dots: Multimillion-Atom sp3d5s* Tight-Binding Modeling,” Technical proceedings of 15th International Workshop on Computational Electronics (IWCE) 2012,  University of Wisconsin, Madison, Print ISBN: 978-1-4673-0705-5, May 15–22, 2012.

Cite this work

Researchers should cite this work as follows:

  • Shaikh S. Ahmed, Vinay Uday Chimalgi, Katina Mattingly, krishna kumari Yalavarthi, Rezaul Karim Nishat (2019), "Nanoscale Solid-State Lighting Device Simulator," (DOI: 10.21981/3BN4-CR53).

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