Tong Zixiang, Suo Yange, Zhang Shaozheng, Yang Jianhui
School of Mechanical and Energy Engineering, Zhejiang University of Science and Technology, Liuhe Road 318#, Hangzhou 310023, China.
College of Teacher Education, Quzhou University, Quzhou 324000, China.
Materials (Basel). 2025 Aug 7;18(15):3709. doi: 10.3390/ma18153709.
Surface functionalization is key for tuning the electronic and magnetic properties essential in spintronics, yet its impact on chromium-based MXenes (CrCT) is not fully understood. Using spin-polarized DFT+, this study investigates how O, F, and OH groups modify the magnetic state, electronic structure, and Curie temperature. Functionalization dramatically changes magnetism: O termination gives ferromagnetism, while F and OH yield ferrimagnetism. Our results show surface functionalization effectively adjusts the Curie temperature, critical for spintronic materials. The electronic character is highly functional group dependent: pristine CrC is half-metallic, CrCO metallic, and CrCF/CrC(OH) semiconducting with narrow gaps. Structures with dynamic stability are analyzed through phonon spectroscopy. These findings provide fundamental insights into controlling MXene properties via surface functionalization, guiding the design of next-generation spintronic materials.
表面功能化是调节自旋电子学中至关重要的电子和磁性特性的关键，但它对基于铬的MXenes（CrCT）的影响尚未完全了解。本研究使用自旋极化DFT+，研究了O、F和OH基团如何改变磁性状态、电子结构和居里温度。功能化极大地改变了磁性：O端接产生铁磁性，而F和OH产生亚铁磁性。我们的结果表明，表面功能化有效地调节了居里温度，这对自旋电子材料至关重要。电子特性高度依赖于官能团：原始CrC是半金属的，CrCO是金属的，CrCF/CrC(OH)是具有窄带隙的半导体。通过声子光谱分析了具有动态稳定性的结构。这些发现为通过表面功能化控制MXene特性提供了基本见解，指导了下一代自旋电子材料的设计。
