论文标题
对功能化MOS $ _2 $ -MONOLAYER中量子电容的理论调查
Theoretical investigation of quantum capacitance in the functionalized MoS$_2$-monolayer
论文作者
论文摘要
在这项工作中，我们研究了功能化MOS $ _2 $单层的电子结构和量子电容。功能化已通过在Mo $ $ $ $ $ S_2 $单层上使用不同的AD-ATOM吸附来完成。进行密度功能理论计算以获得具有不同程度的掺杂浓度的Ad-Atom掺杂MOS $ _2 $单层的精确电子结构。随后估计了系统的量子电容。已经观察到超过200美元的量子电容，已经观察到了200美元$ f/cm $^2 $。我们的计算表明，MOS $ _2 $单层的量子电容通过用过渡金属广告原子的MO替代掺杂可显着增强。已经分析了该系统中量子电容的这种增强的微观起源。我们的基于DFT的计算表明，在带边的接近度附近的新电子状态以及由AD-ATOM吸附引起的Fermi水平的转移导致系统中的量子电容非常高。
In this work, we investigated the electronic structure and the quantum capacitance of the functionalized MoS$_2$ monolayer. The functionalizations have been done by using different ad-atom adsorption on Mo$S_2$ monolayer. Density functional theory calculations are performed to obtain an accurate electronic structure of ad-atom doped MoS$_2$ monolayer with a varying degree of doping concentration. The quantum capacitance of the systems was subsequently estimated. A marked quantum capacitance above 200 $μ$F/cm$^2$ has been observed. Our calculations show that the quantum capacitance of MoS$_2$ monolayer is significantly enhanced with substitutional doping of Mo with transition metal ad-atoms. The microscopic origin of such enhancement in quantum capacitance in this system has been analyzed. Our DFT-based calculation shows that generation of new electronic states at the proximity of the band-edge and the shift of Fermi level caused by the ad-atom adsorption results in a very high quantum capacitance in the system.
