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Issue 26, 2010
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Theoretical predictions of wurtzite III-nitride nano-materials properties

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Abstract

In this paper, top-down and bottom-up approaches are used to predict material properties of group III-nitride nanostructures. The first approach calculates the melting temperature, melting enthalpy, Debye temperature and energy bandgap of InN, GaN and AlN through classical thermodynamics. The second approach calculates the surface energies in the liquid and solid states of the considered nitrides materials through molecular dynamics. Moreover, the liquid and solid surface energies of the zinc-blende and wurtzite III–V materials are compared. Finally, the phase diagram of a ternary III-nitride nanomaterial, AlGaN, is presented and the variation of its energy bandgap with composition is predicted.

Graphical abstract: Theoretical predictions of wurtzite III-nitride nano-materials properties

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Publication details

The article was received on 04 Feb 2010, accepted on 18 Mar 2010 and first published on 19 May 2010


Article type: Paper
DOI: 10.1039/C002496A
Citation: Phys. Chem. Chem. Phys., 2010,12, 7203-7210
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    Theoretical predictions of wurtzite III-nitride nano-materials properties

    G. Guisbiers, D. Liu, Q. Jiang and L. Buchaillot, Phys. Chem. Chem. Phys., 2010, 12, 7203
    DOI: 10.1039/C002496A

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