Route to achieving enhanced quantum capacitance in functionalized graphene based supercapacitor electrodes
Route to achieving enhanced quantum capacitance in functionalized graphene based supercapacitor electrodes
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DOI：
10.1088/1361-648x/ab2ac0
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发表时间：
2019-06
期刊：
影响因子：
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通讯作者：
S. T;K. Tarafder
中科院分区：
文献类型：
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作者：
S. T;K. Tarafder
我们研究了用元素周期表中不同族的原子修饰的功能化石墨烯的量子电容（）。使用密度泛函理论（DFT）计算系统地分析了功能化时石墨烯电子能带结构的变化以及随后改性石墨烯的电子能带结构的变化。我们观察到，通过在原始石墨烯表面控制 N、Cl 和 P 原子的掺杂，可以显着增强该性能。这些ad原子在系统中表现为磁性杂质，在费米能量附近产生局部态密度，这反过来又增加了系统中的电荷（电子/空穴）载流子密度。结果，观察到非常高的量子电容。最后，对 Cl 和 N 功能化石墨烯的温度依赖性研究表明，在接近室温的广泛温度范围内，其温度仍然非常高。
We have investigated the quantum capacitance () in functionalized graphene modified with ad-atoms from different groups in the periodic table. Changes in the electronic band structure of graphene upon functionalization and subsequently the of the modified graphene were systematically analyzed using density functional theory (DFT) calculations. We observed that the can be enhanced significantly by means of controlled doping of N, Cl and P ad-atoms in the pristine graphene surface. These ad-atoms are behaving as magnetic impurities in the system, generating a localized density of states near the Fermi energy which, in turn, increases charge (electron/hole) carrier density in the system. As a result, a very high quantum capacitance was observed. Finally, the temperature dependent study of for Cl and N functionalized graphene shows that the remains very high in a wide range of temperatures near room temperature.