Phase Stability, Chemical Bonds, And Gap Bowing Of Inx Ga1-x N Alloys: Comparison Between Cubic And Wurtzite Structures

Thermodynamic, structural, and electronic properties of wurtzite Inx Ga1-x N alloys are studied by combining first-principles total energy calculations with the generalized quasichemical approach, and compared to previous results for the zinc-blende structure. Results for bond-lengths, second-nearest- neighbors distances, and bowing parameter are presented. We observed that the wurtzite results are not significantly different from the ones obtained previously for the zinc-blende structure. The calculated phase diagram of the alloy shows a broad and asymmetric miscibility gap as in the zinc-blende case, with a similar range for the growth temperatures, although with a higher critical temperature. We found a value of 1.44 eV for the gap bowing parameter giving support to the recent smaller band gap bowing findings. We emphasize that other theoretical results may suffer from incomplete sets of atomic configurations to properly describe the alloy properties, and experimental findings. Moreover one must take into account a broad composition range in order to obtain reliable results. © 2006 The American Physical Society.744Nakamura, S., Fasol, G., (1997) The Blue Laser Diode-GaN Based Light Emitters and Lasers, , Springer, BerlinAmbacher, O., (1998) J. Phys. D, 31, p. 2653. , JPAPBE 0022-3727 10.1088/0022-3727/31/20/001Pearton, S.J., Zolper, J.C., Shul, R.J., Ren, F., (1999) J. Appl. Phys., 86, p. 1. , JAPIAU 0021-8979 10.1063/1.371145Kung, P., Razeghi, M., (2000) Opto-Electron. Rev., 8, p. 201. , OELREM 1230-3402Vurgaftman, I., Meyer, J.R., Ram-Mohan, L.R., (2001) J. Appl. Phys., 89, p. 5815. , JAPIAU 0021-8979 10.1063/1.1368156Vurgaftman, I., Meyer, J.R., (2003) J. Appl. Phys., 94, p. 3675. , JAPIAU 0021-8979 10.1063/1.1600519(2004) Optoelectronic Devices: III-Nitrides, , edited by M. Razeghi and M. Henini (Elsevier, Oxford(1991) Data in Science and Technology: Semiconductors, , edited by O. 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