Unveiling the role of dopants in boosting CuS supercapacitor performance: insights from first-principles calculations.

Transition metal sulfides have become famous in high energy density supercapacitor materials owing to their rich redox and high conductivity. While their development has achieved a breakthrough in terms of capacitance, there is little knowledge from the theoretical perspective on how dopants play a role in enhancing their capacitances. In this work, pseudocapacitance and quantum capacitance were evaluated through first-principles calculation to describe their role in transition metal sulfide, which here is represented by copper sulfide (CuS).