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首页> 外文期刊>Physical review >Controlling the charge state of single Mo dopants in a CaO film
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Controlling the charge state of single Mo dopants in a CaO film

机译：控制CaO膜中单Mo掺杂剂的电荷状态

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Recent experiments have demonstrated that tiny amounts of Mo impurities give rise to drastic changes in the adsorption characteristic of a wide-gap CaO(OOl) film. In this scanning tunneling microscopy (STM) and density functional theory paper, we elucidate the underlying mechanism by analyzing the energy levels of the Mo dopants as a function of their oxidation state and depth below the surface. We show that Mo~(2+) ions in CaO subsurface layers can be reversibly charged and discharged by inducing local band-bending effects with the STM tip. A similar charge switching is not possible for Mo species in a higher oxidation state, as their highest-occupied molecular orbitals are located well below the onset of the CaO conduction band. The easiness of charge switching in Mo~(2+) ions explains the remarkable chemical properties of doped CaO films, as it renders the material a strong electron donor to adsorbates bound to the oxide surface.
机译：最近的实验表明，少量的Mo杂质会引起宽间隙CaO（OOl）膜的吸附特性发生剧烈变化。在此扫描隧道显微镜（STM）和密度泛函理论论文中，我们通过分析Mo掺杂剂的能级随其氧化态和表面以下深度的变化来阐明其潜在机理。我们表明，通过用STM尖端诱导局部带弯曲效应，CaO地下层中的Mo〜（2+）离子可以可逆地充电和放电。对于处于较高氧化态的Mo物种来说，不可能进行类似的电荷转换，因为它们占据最多的分子轨道位于CaO导带的起点以下。 Mo〜（2+）离子中电荷转换的容易性解释了掺杂的CaO膜的显着化学性质，因为它使材料成为结合到氧化物表面的被吸附物的强电子供体。

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