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首页> 外文期刊>Physical review >Atomic and electronic structure of GaP/Si(111), GaP/Si(110), and GaP/Si(113) interfaces and superlattices studied by density functional theory
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Atomic and electronic structure of GaP/Si(111), GaP/Si(110), and GaP/Si(113) interfaces and superlattices studied by density functional theory

机译：用密度泛函理论研究GaP / Si（111），GaP / Si（110）和GaP / Si（113）界面和超晶格的原子和电子结构

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摘要

The atomic structure of GaP(111)/Si(111), GaP(110)/Si(110), and GaP(113)/Si(113) heterointerfaces was studied by ab initio calculations employing the density functional theory (DFT). Relative formation energies were computed for the interface layers allowing for atomic intermixing. The application of the electron-counting model, a construction principle used for surface reconstructions, to the case of the GaP(111)/Si(111) interfaces leads to electronic compensation at the heterovalent interfaces and to a reduction of the interface formation energy. The specific equilibrium (111) interface reconstruction can be tuned by changing the chemical potential. In particular, the GaP(111)A/Si(111) interface was found to be abrupt and uncompensated under P-rich conditions, whereas it is compensated under Ga-rich conditions. The GaP(111)B/Si(111) interface was found to be compensated. Contrary to the (111) interfaces, stoichiometric abrupt interfaces were found to be the most energetically favorable for the GaP(110)/Si(110) and the GaP(113)/Si(113) interfaces. These interfaces do not reconstruct. Although both interfaces are compensated, the GaP(113)/Si(113) superlattice exhibits a polarization field, in contrast to the (110) superlattice.
机译：通过使用密度泛函理论（DFT）从头计算来研究GaP（111）/ Si（111），GaP（110）/ Si（110）和GaP（113）/ Si（113）异质界面的原子结构。计算界面层的相对形成能，以允许原子相互混合。 GaP（111）/ Si（111）界面的情况下，电子计数模型（一种用于表面重建的构造原理）的应用导致在异价界面处进行电子补偿，并降低了界面形成能。可以通过改变化学势来调节比平衡（111）界面的重建。特别是，发现GaP（111）A / Si（111）界面在富P条件下是突变且未补偿的，而在富Ga条件下得到了补偿。发现GaP（111）B / Si（111）界面得到了补偿。与（111）界面相反，化学计量突变界面被发现对GaP（110）/ Si（110）和GaP（113）/ Si（113）界面最有利。这些接口不会重建。尽管两个界面都得到了补偿，但与（110）超晶格相比，GaP（113）/ Si（113）超晶格显示出极化场。

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