Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotenial method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations, the empirical pseudopotential method is also used in this work. Pseudopotentials 'or each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k,p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular, valence band offsets for nitride heterojunctions are calculated, and a strong forward-backward asymmetry in the band offset is found, in good agreement with other results in the literature.

published_or_final_version / Chemistry / Doctoral / Doctor of Philosophy

Hong Liang = 用化学气相淀积方法生长氮化物纳米材料 / 洪亮. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2006. / Includes bibliographical references. / Text in English; abstracts in English and Chinese. / Hong Liang = Yong hua xue qi xiang dian ji fang fa sheng chang dan hua wu na mi cai liao / Hong Liang. / Acknowledgements --- p.ii / Abstract --- p.iii / Contents --- p.v / Chapter Chapter 1 --- Introduction / Chapter 1.1 --- Background --- p.1 / Chapter 1.2 --- Motivation --- p.2 / Chapter 1.2.1 --- A1N and AlGaN nanowires --- p.2 / Chapter 1.2.2 --- CVD --- p.3 / Chapter 1.3 --- Our work --- p.3 / Chapter Chapter 2 --- Experiment --- p.7 / Chapter 2.1 --- CVD system --- p.7 / Chapter 2.2 --- Sources and Substrates --- p.7 / Chapter 2.3 --- Growth of A1N nanowires --- p.8 / Chapter 2.4 --- Growth of AlGaN nanowires --- p.9 / Chapter Chapter 3 --- Characterization --- p.11 / Chapter 3.1 --- Scanning Electron Microscopy --- p.11 / Chapter 3.1.1 --- Topographic images by secondary electrons --- p.11 / Chapter 3.1.2 --- Elemental Analysis by Energy Dispersive X-ray --- p.12 / Chapter 3.2 --- Transmission Electron Microscopy --- p.12 / Chapter 3.3 --- X-Ray Diffraction --- p.14 / Chapter 3.4 --- Micro-Raman --- p.15 / Chapter Chapter 4 --- Results and Discussion --- p.18 / Chapter 4.1 --- A1N nano-structures --- p.18 / Chapter 4.1.1 --- A1N nano-leaves grown on silicon substrates --- p.18 / Chapter 4.1.2 --- A1N nanowires grown on silicon substrates --- p.19 / Chapter 4.1.3 --- SiNx nanowires grown on silicon substrates --- p.22 / Chapter 4.1.4 --- A1N nanowires grown on sapphire substrates --- p.26 / Chapter 4.1.5 --- Comparison with the results of other research groups --- p.31 / Chapter 4.2 --- AlGaN nano-structures --- p.33 / Chapter 4.2.1 --- AlGaN nanowires grown on silicon substrates --- p.33 / Chapter 4.2.2 --- Temperature dependence --- p.38 / Chapter 4.2.3 --- The influence of the mass ratio (Ga/Al) in the precursor metal sources --- p.43 / Chapter 4.2.4 --- Substrate effect --- p.46 / Chapter Chapter 5 --- Suggestion of the growth mechanism --- p.51 / Chapter 5.1 --- Growth mechanisms: an introduction --- p.51 / Chapter 5.2 --- The growth mechanisms for our produced samples --- p.57 / Chapter 5.2.1 --- Growth mechanism for A1N nanowires --- p.58 / Chapter 5.2.2 --- Growth mechanism for AlGaN nanowires --- p.61 / Chapter 5.2.3 --- Substrate effect --- p.65 / Chapter Chapter 6 --- Conclusions --- p.71 / Appendix --- p.73

No description available.

Thesis (Ph. D.)--University of Texas at Austin, 2003. / Supervisor: Archie L. Holmes, Jr. Vita. Includes bibliographical references. Also available from UMI.

Thesis (Ph. D.)--University of Hong Kong, 2002. / Includes bibliographical references (leaves 102-106).

Not available / text

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published_or_final_version / abstract / toc / Physics / Doctoral / Doctor of Philosophy

published_or_final_version / abstract / toc / Physics / Doctoral / Doctor of Philosophy