Issue 26, 2010

Theoretical predictions of wurtzite III-nitride nano-materials properties

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

Article information

Article type
Paper
Submitted
04 Feb 2010
Accepted
18 Mar 2010
First published
19 May 2010

Phys. Chem. Chem. Phys., 2010,12, 7203-7210

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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