We present preliminary results of tight binding molecular dynamics (TBMD) simulations concerning the thermal effects on the structural and electronic properties of GaN. We derived a semiempirical tight binding (TB) potential which is able to reproduce the band structure and the phase diagram of GaN for zincblende, wurtzite and rock-salt phases. We have found that even at few hundreds K above the experimental melting temperature the local ordering is fairly well conserved, with the fraction of wrong bonds quite low. Defects states appear in the gap at approximately 2.3 eV in agreement to the experimental indication for annealed films
Serra, S., Miglio, L., Fiorentini, V. (1996). Simulated thermal effects on structural and electronic properties of GaN. In Gallium Nitride and Related Materials. First International Symposium (pp.435-440). Pittsburgh.
Simulated thermal effects on structural and electronic properties of GaN
MIGLIO, LEONIDA;
1996
Abstract
We present preliminary results of tight binding molecular dynamics (TBMD) simulations concerning the thermal effects on the structural and electronic properties of GaN. We derived a semiempirical tight binding (TB) potential which is able to reproduce the band structure and the phase diagram of GaN for zincblende, wurtzite and rock-salt phases. We have found that even at few hundreds K above the experimental melting temperature the local ordering is fairly well conserved, with the fraction of wrong bonds quite low. Defects states appear in the gap at approximately 2.3 eV in agreement to the experimental indication for annealed films
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