Predictive Computations of Properties of Wide-Gap and Nano-Semiconductors

Abstract

We report the progress made in the implementation of the aforementioned project. To date, we have strictly adhered to the provisions in the proposal relative to the research personnel, materials under study (i.e., GaN, InN, ZnO, Carbon Nanotubes), and the overall research tasks (i.e., computations and theoretical analysis). We have consequently generated new knowledge that is reported in several articles. Six (6) of these articles have already been published, with three (3) in refereed journals and three (3) in refereed conference proceedings. These article are appended to this report. We have made seven (7) technical presentations on our findings at two (2) national and one (1) international conferences. The utter significance of our findings resides in the fact that they have confirmed our resolution of a long-standing problem in materials science stemming from a woeful underestimation, by theory, of the measured energy gaps (atoms, molecules, and clusters) and band gaps (semiconductors and insulators). Specifically, density functional theory (DFT) and its local density approximation (LDA) had been blamed, before our work, for the resulting gross disagreements between theory and experiment. Unlike previous works, we have obtained the experimentally measured band gaps of wurtzite InN, ZnO, and of several single walled carbon nanotubes. This feat was accomplished by our utilization of the Bagayoko, Zhao, and Williams (BZW) method. Further, we have predicted the band gap of cubic InN for which no experimental results are available. It is befitting that this ONR funded project exonerated DFT and LDA that were obtained by a project funded by ONR and for which Dr. Walter Kohn received the 1998 Nobel Prize in Chemistry. With the BZWmetiiod, DFTandLDA calculations can now predict the energy or bandgaps of materials, from atoms and molecules to semiconductors and insulators.

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Document Details

Document Type
Technical Report
Publication Date
Sep 30, 2005
Accession Number
ADA439378

Entities

People

  • Diola Bagayoko
  • Guang–Lin Zhao

Organizations

  • Southern University

Tags

Communities of Interest

  • Advanced Electronics

DTIC Thesaurus Topics

  • Band Gaps
  • Band Structures
  • Carbon Nanotubes
  • Charge Carriers
  • Computational Science
  • Elastic Properties
  • Electronic Mail
  • Electrons
  • Energy Bands
  • Energy Gaps
  • Fermi Levels
  • Fullerenes
  • Materials
  • Materials Processing
  • Materials Science
  • Semiconductors
  • Solid State Physics

Readers

  • Quantum Chemistry
  • Research Science/Academic Research
  • Semiconductor Device Technology

Technology Areas

  • Microelectronics