In the present study, the superconductivity, supercapacitance, and thermoelectric properties of the NbCr2 and its alloys with Li and Mg (with alloy composition of x=0.5 in replacement with Cr atoms) have been surveyed using density functional theory. The mechanical, thermodynamic, and dynamic stability of the pure and alloy compositions have been checked by the results of the cohesive energy, enthalpy of formation energy, and phonon density of states. Moreover, the largest value of the critical temperature (Tc) which has been achieved belongs to the pure NbCr2 with a value of 13.76 K. In addition, the largest values of Tc for Li and Mg alloys are 11.83 and 3.42 K, respectively. Furthermore, the largest peak of the quantum capacitance at room temperature and as a function of the applied voltage is also related to the pure NbCr2 with a value of 676.77 μF/cm2 at the voltage of −1.86 V. In addition, the largest value of the surface charge storage occurred at the negative bias of −1.88 V with a value of −1261.27 μC/cm2. For thermoelectric properties, the largest peak of the thermoelectric power factor per relaxation time as a function of chemical potential and at room temperature belongs to Li alloy with a value 20.03 × 1016μW/(m K2 s) at the negative chemical potentials of −0.73 eV. The largest value of electronic thermal conductivity per relaxation time belongs the Li alloy at 500 K with a value of 48.71 × 1014 W/(m K s) and the largest value of lattice thermal conductivity is also related to Li alloy with the value of 22.8 W/(m K) at 100 K. All of these results represent the materials which not only have the superconductivity property but also supercapacitance and thermoelectric properties that could be useful as electrode materials in the energy storage industries.
Read full abstract