Temperature dependence of the Mn incorporation model on reconstructed P-rich GaP(001)

Based on first-principles calculations within density functional theory and kinetic Monte Carlo simulations, kinetic pathways for Mn incorporation on a reconstructed P-rich (2 x 1)/(2 x 2) GaP(001) growth front are proposed. During epitaxial growth, at low temperature (∼500 K) Mn dopants preserve a similar model of 'subsurface segregation' with preference for interstitial sites located below the P-dimer. At relatively high temperatures (∼900 K), Mn atoms proceed in a substitution model, characterized by the substitution of trench Ga atoms. Moreover, calculated scanning tunneling microscope images are also presented to help resolve typical surface configurations