Comparative experimental and theoretical studies of the fluorine/oxygen ratio influence on the structural and electronic properties of the anodic layer (AL)/InAs interface by XPS, HRTEM, C–V (77K) measurements and ab initio calculation of fluorine and oxygen adsorption on the InAs(111)A-(1 × 1) unreconstructed surface were performed. The well-ordered transition layer (TL), composed of indium and arsenic oxyfluorides, and extension of the interplanar distance at the fluorinated anodic layer (FAL)/InAs interface were experimentally revealed. The theoretical modeling of AL/InAs and FAL/InAs interfaces showed that the fluorinated TR formation removes the InAs surface distortion, whereas the In(InAs)–F–As(FAL) and In(InAs)–O–As(FAL) bond formation is a reason for the interplanar distance increase between FAL and the InAs surface. The decrease of the interface state density in the InAs bandgap and the Fermi level unpinning at the FAL/InAs interface result from the positive charge increase on FAL arsenic atoms near the InAs surface during the As–F bonds formation, while the electron accumulation on oxygen atoms and InAs subsurface arsenic atoms is the reason for the states appearance in the InAs bandgap at the anodic (native) oxide/InAs interface.

中文翻译：

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氟对天然氧化物/ InAs界面的钝化机理

通过XPS，HRTEM，C–V（77K）测量和从头算计算氟/氧比率对氟/氧比率对阳极层（AL）/ InAs界面的结构和电子性能的影响的对比实验和理论研究进行InAs（111）A-（1×1）未重建的表面。实验上揭示了由铟和氟氧化砷组成的有序过渡层（TL），以及在氟化阳极层（FAL）/ InAs界面处的平面间距的扩展。AL / InAs和FAL / InAs界面的理论模型表明，氟化的TR形成消除了InAs表面畸变，而In（InAs）–F–As（FAL）和In（InAs）–O–As（FAL）键形成是FAL和InAs表面之间平面间距增加的原因。