Using first-principles calculations, we explored the adsorption effects on the electronic and magnetic properties of halogen atoms (F, Cl, Br, and I) on monolayer germanium triphosphide (GeP₃). After adsorption, the binding energies of all adsorbed systems are extremely low, which implies a remarkable thermodynamic stability. A significant charge transfer from the monolayer GeP₃ to the halogen atoms occurs, resulting in a stable P-type doping. Besides, the work function of monolayer GeP₃ can be effectively tuned by the adsorption of the halogen atoms (F, Cl, Br, and I). The system adsorbed by halogen atoms can induce the spin polarization band structures. Particularly, F, Cl, and Br atoms adsorbed GeP₃ monolayer all show a metallic character, whereas the adsorption of I results in an interesting half-metallic character. The calculations also show that the pristine monolayer GeP₃ is non-magnetic (NM), whereas all adsorbed configurations show a significant ferromagnetic (FM) character. Additionally, the binding energies of adsorbed GeP₃ monolayers can be efficiently modified when applying an electric field from 0 V/Å to 1 V/Å. These valuable findings imply that the halogen atoms adsorbed GeP₃ monolayer holds valuable potential for the design of spintronic nano-devices.

使用第一性原理计算，我们研究了三层锗化锗（GeP ₃）对卤素原子（F，Cl，Br和I）的电子和磁性的吸附作用。吸附后，所有吸附系统的结合能都非常低，这表明其具有出色的热力学稳定性。从单层GeP ₃到卤素原子发生大量电荷转移，导致稳定的P型掺杂。此外，单层GeP ₃的功函数可以通过卤素原子（F，Cl，Br和I）的吸附来有效地调节。卤素原子吸收的系统可以诱导自旋极化带结构。特别地，F，Cl和Br原子吸附了GeP _3。单层都表现出金属特性，而I的吸附会产生有趣的半金属特性。计算还显示原始的单层GeP ₃是非磁性（NM），而所有吸附的构型均显示出显着的铁磁性（FM）特性。另外，当施加0 V /Å至1 V /Å的电场时，可以有效地改变吸附的GeP ₃单层的结合能。这些有价值的发现表明，卤原子吸附的GeP ₃单层具有自旋电子纳米器件设计的宝贵潜力。