Graphical abstract<'/> Alkali (Li, K and Na) and alkali-earth (Be, Ca and Mg) adatoms on SiC single layer
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Alkali (Li, K and Na) and alkali-earth (Be, Ca and Mg) adatoms on SiC single layer

机译：SiC单层上的碱金属（Li，K和Na）和碱土（Be，Ca和Mg）原子

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Graphical abstractDisplay OmittedHighlights•Alkali and alkali-earth atoms are adsorbed on the top of a Si atom in a single SiC layer.•The adsorbed atoms give rise to new electronic levels inside the band gap.•The adsorption of a H2molecule on the doped system is ruled by dispersive forces.•The calculated adsorption spectra shows that the doped SiC layer present photocalytic properties.•The calculated free energy diagrams show that the doped system present interesting properties for HER and OER.AbstractFirst-principles calculations within the density functional theory (DFT) have been addressed to study the energetic stability, and electronic properties of alkali and alkali-earth atoms adsorbed on a silicon carbide (SiC) single layer. We observe that all atoms are most stable (higher binding energy) on the top of a Si atom, which moves out of the plane (in the opposite direction to the adsorbed atom). Alkali atoms adsorbed give raise to two spin unpaired electronic levels inside the band gap leading the SiC single layer to exhibit n-type semiconductor properties. For alkaline atoms adsorbed there is a deep occupied spin paired electronic level inside the band gap. These finding suggest that the adsorption of alkaline and alkali-earth atoms on SiC layer is a powerful feature to functionalize two dimensional SiC structures, which can be used to produce new electronic, magnetic and optical devices as well for hydrogen and oxygen evolution reaction (HER and OER, respectively). Furthermore, we observe that the adsorption of H2is ruled by dispersive forces (van der Waals interactions) while the O2molecule is strongly adsorbed on the functionalized system.
机译： 图形摘要 < ce：simple-para>省略显示 突出显示 • 碱和碱-地球原子被吸附在单个SiC层中的Si原子的顶部。 •< / ce：label> 吸附的原子会产生新的电子能级insid • H 2 分子在掺杂系统上的吸附是由分散力决定的。 • 计算出的吸收光谱表明，掺杂的SiC层具有光催化性能。 • 计算出的自由能图表明，掺杂系统具有HER和OER的有趣性质。 < / ce：simple-para> 摘要 已经讨论了密度泛函理论（DFT）中的第一性原理计算，以研究其能量稳定性以及吸附在碳化硅（SiC）上的碱金属和碱土原子的电子性质单层。我们观察到，所有原子在移出平面（与吸附原子相反的方向）的Si原子顶部最稳定（结合能较高）。吸附的碱原子在带隙内产生两个自旋不成对的电子能级，从而导致SiC单层表现出n型半导体特性。对于吸附的碱性原子，在带隙内有一个深占据的自旋对电子能级。这些发现表明，碱和碱土原子在SiC层上的吸附是使二维SiC结构功能化的强大功能，可用于生产新的电子，磁性和光学装置以及氢和氧放出反应（HER和OER）。此外，我们观察到H 2 的吸附受分散力（范德华相互作用）的支配，而O 2 分子被强力吸附在功能化系统上。

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