A Study of Surface Properties of III-Nitride Semiconductors by First Principles Total Energy Calculation
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A Study of Surface Properties of III-Nitride Semiconductors by First Principles Total Energy Calculation

A Study of Surface Properties of III-Nitride Semiconductors by First Principles Total Energy Calculation


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About the Book

This dissertation, "A Study of Surface Properties of III-nitride Semiconductors by First Principles Total Energy Calculation" by Wai-kei, So, 蘇偉基, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. Abstract: Abstract of thesis entitled A STUDY OF SURFACE PROPERTIES OF III-NITRIDE SEMICONDUCTORS BY FIRST PRINCIPLE TOTAL ENERGY CALCULATION submitted by So, Wai Kei for the degree of Doctor of Philosophy at The University of Hong Kong in July 2006 Over the past decade, III-nitride semiconductors have been studied intensively for their potential applications in modern electronic devices. Among III-nitrides, GaN is suitable for optoelectronic, high power and high frequency devices while InN has great potential in high speed micro-electronic devices. Due to the lack of large size InN and GaN wafers, growth of them must be carried out on "foreign" substrates. Molecular beam epitaxy (MBE) and metal organic chemical vapour deposition (MOCVD) are well developed techniques to study the growth conditions and surfaces reconstruction of these III-nitride semiconductors. In this thesis study, first principle total energy calculation was carried out to investigate the surface properties of these III-nitrides semiconductors. This calculation is based on density functional theory, local density approximation and ultra-soft pseudopotential. It is found that phases of grown GaN films depend on the surface reconstructions of SiC substrate, 33 or 33 . Results indicated that 33 reconstruction favours the cubic phase while 33 favours the hexagonal phase. A new surface structural reconstruction, GaN(0001)-33 -R30 -Ga was also studied by the total energy calculation and was confirmed that there are Ga adatoms located at the T4 sites of the Ga terminated surface. A phase diagram calculated from the first principle total energy calculation and Patterson Function (PF) maps further showed that the surface of the sample is a mixture of 1x1 and 33 reconstructions. Apart from GaN, InN33 surface reconstruction was observed experimentally. By using first principle total energy calculation, Auger Electron Spectroscopy (AES), tensor-LEED simulation and PF Inversion, it was suggested that a portion of In atoms in the topmost atomic layer could be replaced by Ga atoms. Both 1/3 and 2/3 layers of In replaced models were used for first principle total energy calculation. Results revealed that both models are possible to exist at the same time within a certain permitted In chemical potential. In this work, first principle total energy calculation acts as an essential tools to predict and understand surface reconstruction. To achieve high quality film growth of III- nitrides semiconductors, it is of great importance. DOI: 10.5353/th_b3860695 Subjects: Nitrides Semiconductors - Surfaces


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Product Details
  • ISBN-13: 9781374667242
  • Publisher: Open Dissertation Press
  • Publisher Imprint: Open Dissertation Press
  • Height: 279 mm
  • No of Pages: 72
  • Weight: 191 gr
  • ISBN-10: 1374667242
  • Publisher Date: 27 Jan 2017
  • Binding: Paperback
  • Language: English
  • Spine Width: 4 mm
  • Width: 216 mm

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