Electronic Properties of Group III-a Nitride Sheets by Molecular Simulation

Details Electronic Properties of Group III-a Nitride Sheets by Molecular Simulation Electronic Properties of Group III-a Nitride Sheets by Molecular Simulation

2009-07-30

arxiv.org/abs/0907.5251v1

Physics

Condensed Matter

Materials Science

8 pages, 1 figure. Work presented at the Conferenci Internacional La Ciencia de Mteriales en la Era del Nano, Habana Cuba 2009

Scientific paper

We have performed first principles total energy calculations to investigate the structural and reactivity parameters of novel N12X12H12 (X=B, Al, Ga, In, TI) nitrides, in their coronene-like (C24H12) structure to simulate these sheets. The exchange and correlations potential energies are treated in the generalized gradient approximation (GGA), and the local density approximation within the parameterization of Perdew-Wang and Perdew-Burke-Ernzerhof (PWC, PBE) and the doubly polarized atomic base (DNP). The chemical potential, hardness and electrophilicy index, as well as bond length are reported. The bond length of the structures is similar to the bulk. The gap between the HOMO and LUMO decreases from BN (5.18eV) to TlN (1.76 eV). At the same time, the polarity increases except for TlN.

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