DFT-Driven Insights into the Electronic, Magnetic, and Transport Properties of 2D Nb₃C₂ MXene for High-Performance Li-Ion Batteries

Key Points

• To explore the theoretical electronic, magnetic, and transport properties of Cr-doped Nb₃C₂ MXene for lithium-ion battery applications.
• Utilized density functional theory (DFT) for computational analysis
• Investigated electronic structure and magnetic characteristics of Nb₃C₂ MXene
• Examined transport properties concerning lithium-ion conductivity
• Cr-doped Nb₃C₂ MXene exhibits enhanced electronic and magnetic properties
• Demonstrated significant potential for application in lithium-ion batteries
• Found improved lithium-ion transport characteristics compared to undoped MXene

Abstract