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

机译:Mn掺入模型对重构的富P GaP(001)的温度依赖性

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摘要

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 (similar to 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 (similar to 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.
机译:基于密度泛函理论中的第一性原理计算和动力学蒙特卡洛模拟,提出了在富P(2 x 1)/(2 x 2)GaP(001)重构生长前沿上掺入Mn的动力学途径。在外延生长期间,在低温(类似于500 K)下,Mn掺杂剂保留了“地下分离”的相似模型,但优先选择位于P-二聚体下方的间隙位点。在相对较高的温度(类似于900 K)下,Mn原子以取代模型进行,其特征是沟槽Ga原子被取代。此外,还提供了计算的扫描隧道显微镜图像,以帮助解决典型的表面配置。

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