Study the Electronic Structure and Magnetic Properties of Mxene Nb2C Using Ab-initio Study Method

Today, research is directed toward finding new materials for various applications, from medicine to energy storage and other optoelectronic devices. Recently, a new phase of materials has been highlighted due to their flexible and machining nature known as Max Phases (Transition Metaln+1A(Al/Si)X(C/N)n) (MAX Phases). According to them, MAX Nb2AlC has been used in this work. Mxenes materials are obtained from these MAX phases by removing aluminum. There are different methods to obtain these two-dimensional materials, which are generally divided into two categories: experimental and simulation. Using the simulation method is more accurate due to being away from laboratory errors and cost-effective. Therefore, in this work, this method has been used to obtain Mxene niobium carbide and related calculations. For this purpose, the density functional theory and ab-initio method, which form the basis of the quantum espresso software package have been used to investigate the electronic and magnetic properties of this two-dimensional material. The obtained results show that this compound has good stability and good electronic conductivity, but it cannot be magnetized. To ensure the results of this research, the obtained results were compared with the results of experimental works and simulations of other researchers and it was found that they correspond very well.