Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/14681
Title: First principles calculation on structures and properties of group IV-V compounds
Authors: HUANG MIN
Keywords: First Principles calculation, Group IV nitrides, Group IV phosphides, Structural properties, Electronic structure, Phase transition
Issue Date: 28-Apr-2005
Source: HUANG MIN (2005-04-28). First principles calculation on structures and properties of group IV-V compounds. ScholarBank@NUS Repository.
Abstract: Using first-principles density-functional-theory (DFT) calculations, we systematically investigated the properties of group IV nitrides and phosphides. Unlike group IV nitrides, which favor the hexagonal structure or cubic spinel structure, the pseudocubic phase of group IV phosphides with stoichiometry 3:4, which is a tetrahedral structure, was found to be the most stable phase among the structures considered. Group IV phosphides were found to show metallic or semiconducting characteristics which is different with the fact that group IV nitrides are well-known wide gap semiconductors or insulators. The monoclinic structure of group IV phosphides with 1:1 stoichiometry was found to be the most stable phase, while the GaSe structure was found to be the most energetically favored for group IV nitrides with 1:1 stoichiometry. Both the monoclinic and GaSe structures of group IV nitrides and phosphides with 1:1 stoichiometry were found to show semiconducting behaviors.
URI: http://scholarbank.nus.edu.sg/handle/10635/14681
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02Table of content and Summary.pdf105.03 kBAdobe PDF

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03List of Tables and Figures.pdf128.27 kBAdobe PDF

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04Publications.pdf11.12 kBAdobe PDF

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05Chapter1-2.pdf311.13 kBAdobe PDF

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