硅烯电极材料的第一性原理计算

First-Principle Calculations of Silicene Electrode Materials

用第一性原理计算硅烯在N和S原子共掺杂时的能带及电子态密度,并研究硅烯量子电容与不同掺杂构型间的关系.结果表明:引入N/S和N/B共掺杂原子可导致Fermi能级处产生局域态;在-0.6~0.6 V内,用NSS,NS,NBB,NNB和NB掺杂硅烯的量子电容均增加,其中NSS掺杂单空位硅烯在Fermi能级附近,其量子电容为43.9μF/cm^2,量子电容增加明显.

The first principle was used to calculate the energy band and electronic density of states of N and S atom co-doping, and to study the relationship between quantum capacitance and different doping configuration. The results show that the introduction of N/S and N/B co-doping atoms can lead to localized state at Fermi level. In the range of-0.6 V to 0.6 V potential, the quantum capacitance of NSS,NS,NBB,NNB and NB doping structures is higher than that of pristine silicene. The quantum capacitance of NSS doping single vacancy silicene is 43.9 μF/cm^2 at Fermi level.