Tuning Electronic and Magnetic Properties of Two-Dimensional Ferromagnetic Semiconductor CrI3 through Adsorption of Benzene,The Journal of Physical Chemistry C

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Tuning Electronic and Magnetic Properties of Two-Dimensional Ferromagnetic Semiconductor CrI3 through Adsorption of Benzene
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-09-10 , DOI: 10.1021/acs.jpcc.0c06071
Min Lu ₁ , Qiushi Yao ₂ , Qiongyu Li ₁ , Chuanyun Xiao ₁ , Chengxi Huang ₁ , Erjun Kan ₁

Affiliation

Two-dimensional (2D) ferromagnetic (FM) semiconductor chromium triiodide (CrI₃) has attracted much attention because of its long-range two-dimensional (2D) FM order and tunable interlayer magnetic coupling. In the present work, the electronic and magnetic properties of CrI₃ monolayer adsorbing benzene molecules (denoted as C₆H₆@CrI₃) is systematically investigated by means of first-principles calculations, which gives a better understanding and particular opportunity of crafting desired properties of this material. It is found that the adsorption of benzene molecules can enhance the optical absorption and FM couplings of CrI₃ monolayer. The enhancement of FM coupling is independent of the adsorption concentration of benzene molecules. We hope that these findings will bring additional interest to the newly experimentally synthesized 2D FM semiconductor.

中文翻译：

通过吸附苯调节二维铁磁半导体CrI _3的电子和磁性

二维（2D）铁磁（FM）半导体三碘化铬（CrI ₃）由于其长距离二维（2D）FM级和可调层间磁耦合而备受关注。在当前工作中，通过第一性原理系统地研究了CrI ₃单层吸附苯分子（表示为C ₆ H ₆ @CrI ₃）的电子和磁性，这为更好地理解所需的工艺提供了更好的理解和机会。这种材料的特性。发现苯分子的吸附可以增强CrI ₃的光吸收和FM耦合单层。FM偶联的增强与苯分子的吸附浓度无关。我们希望这些发现将为新近实验合成的2D FM半导体带来更多的兴趣。

更新日期：2020-09-10

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