Van On Vo, Thi Phuong Thuy Huynh, Guerrero-Sanchez J, Hoat D M
Institute of Innovation in Pharmaceutical and Healhthcare Food, Thu Dau Mot University, Binh Duong Province, Vietnam.
Center for Forecasting Study, Institute of Southeast Vietnamese Studies, Thu Dau Mot University, Binh Duong Province, Vietnam.
Phys Chem Chem Phys. 2025 Jan 15;27(3):1631-1639. doi: 10.1039/d4cp03570d.
The absence of intrinsic magnetism in two-dimensional (2D) materials demands functionalization as necessary for broadening their applications. In this work, doping with transition metals (Mn and Fe) is proposed to modify the electronic and magnetic properties of a GeS monolayer. A pristine monolayer is an indirect gap semiconductor with an energy gap of 0.73(1.47) eV computed by using the PBE(HSE06) functional. Significant magnetism with a total magnetic moment of 1.18 emerges in the GeS monolayer upon creating a single Ge vacancy, which is produced mainly by six nearest neighboring S atoms. In this case, the monolayer is metallized with S-p states responsible. Similarly, the magnetization of the GeS monolayer is also achieved by doping with Mn and Fe atoms with total magnetic moments of 3.00 and 3.78, respectively. The calculated band structures imply that the magnetic semiconductor nature with a spin-up/spin-down gap of 0.72/0.53 eV is induced by Mn impurity, while doping with Fe atoms leads to monolayer metallization. Being surrounded by more electronegative S atoms, Mn and Fe impurities lose charge amounts of 1.19 and 1.11, respectively. Further investigations on spin coupling indicate the antiferromagnetic semiconductor nature in Mn- and Fe-doped systems, regardless of the distance between impurities. Our results provide important insights into the effects of doping into the GeS monolayer, which demonstrate that the doped systems hold promise for spintronic applications.
二维（2D）材料缺乏本征磁性，需要进行功能化处理以拓展其应用范围。在这项工作中，提出通过掺杂过渡金属（Mn和Fe）来改变GeS单层的电子和磁性特性。原始单层是一种间接带隙半导体，使用PBE（HSE06）泛函计算得到的能隙为0.73（1.47）eV。在GeS单层中创建单个Ge空位时会出现显著磁性，总磁矩为1.18，主要由六个最近邻的S原子产生。在这种情况下，单层因S-p态而金属化。同样，通过分别掺杂总磁矩为3.00和3.78的Mn和Fe原子，也能实现GeS单层的磁化。计算得到的能带结构表明，Mn杂质诱导出具有0.72/0.53 eV自旋向上/自旋向下能隙的磁性半导体性质，而掺杂Fe原子则导致单层金属化。被电负性更强的S原子包围时，Mn和Fe杂质分别失去1.19和1.11的电荷量。对自旋耦合的进一步研究表明，无论杂质之间的距离如何，Mn和Fe掺杂体系均具有反铁磁半导体性质。我们的结果为掺杂对GeS单层的影响提供了重要见解，表明掺杂体系在自旋电子学应用方面具有潜力。
