兴奋剂
超级电容器
电容
材料科学
半导体
阳极
密度泛函理论
电极
导线
阴极
纳米技术
光电子学
化学
物理化学
计算化学
复合材料
作者
Shuo Xu,Shijie Wang,Wanqi Sun,Xiaohong Li,Hong‐Ling Cui
摘要
Abstract Defect and doping are effective methods to modulate the physical and chemical properties of materials. In this report, the structural stability, electronic properties, and quantum capacitance ( C diff ) of Zr 2 CO 2 MXene are investigated by the introduction of Si, Ge, Sn, N, B, S, and F atoms. The doping of F, N, and S atoms makes the system undergo the semiconductor‐to‐conductor transition, while the doping of Si, Ge, and Sn atoms maintains the semiconductor characteristics. The B‐doped system can be used as cathode materials, while the systems doped by S, F, N, Sn atoms are promising anode materials of asymmetric supercapacitors, especially for the S‐doped system. The effect of temperature on C diff is further explored. The result indicates that the maximum C diff of the studied systems gradually decreases with the increasing temperature. Our investigation can provide useful theoretical basis for designing and developing the ideal electrode materials for supercapacitors.
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