Peter A Schultz and O Anatole von Lilienfeld 2009 Modelling Simul. Mater. Sci. Eng. 17 084007 doi:10.1088/0965-0393/17/8/084007
Peter A Schultz1 and O Anatole von Lilienfeld
Show affiliationsWe investigate the structural properties and energy levels of simple intrinsic defects in gallium arsenide. The first-principles calculations (1) apply boundary conditions appropriate to charge defects in supercells and enable quantitatively accurate predictions of defect charge transitions with a supercell approximation, (2) are demonstrated to be converged with respect to cell size and (3) assess the sensitivity to model construction to Ga pseudopotential construction (3d core or 3d valence) and density functionals (local density or generalized gradient approximation). With these factors controlled, we present the first quantitatively reliable survey of defect levels in GaAs, reassess the available literature and begin to decipher the complexity of GaAs defect chemistry. The computed defect level spectrum spans the experimental GaAs band gap, defects exhibit multiple bistabilities with (sometimes overlapping) negative-U systems, express more extensive charge states than previously anticipated and collectively suggest that our atomistic understanding of GaAs defect physics needs to be reassessed.
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 8 (December 2009)
Received 16 July 2009, in final form 8 October 2009
Published 23 November 2009
Peter A Schultz and O Anatole von Lilienfeld 2009 Modelling Simul. Mater. Sci. Eng. 17 084007
Chorng-Yuan Hwang and Shwu-Huey Chiou 2004 ApJ 600 52
S C Gebhart et al 2006 Phys. Med. Biol. 51 2011
Johannes Brunnemann and David Rideout 2008 Class. Quantum Grav. 25 065002
Jonathan Hackett and Simone Speziale 2007 Class. Quantum Grav. 24 1525
G Giampieri and A G Polnarev 1997 Class. Quantum Grav. 14 1521
Judah Levine 2008 Metrologia 45 S23
I V Mikityuk 2003 Russ. Math. Surv. 58 185
Kiwoon Choi et al JHEP11(2004)076
D Wirosoetisno and J Vanneste 2005 Nonlinearity 18 2657