\begin{document}$ \Delta {\text{CBM}} $\end{document}= 1.592 eV, \begin{document}$ \Delta {\text{VBM}} $\end{document}= 0.238 eV and can be driven into AF-Néel antiferromagnetic phase by applying –6% to –8% (compressive) biaxial stain, exhibiting excellent agreement with the results from the literature. It is found that of single-layer CrI3 has very low carrier mobility with a value within 10 cm2·V–1·s–1 due to the large effective mass and small in-plane stiffness can be remarkably increased by increasing biaxial compression strain attributed to the reduced effective mass. A high electron mobility 174 cm2·V–1·s–1 is obtained in the zigzag direction by applying a –8% biaxial strain reaching the level of monolayer MoS2. The calculated imaginary component of dielectric function along the x (y) direction having two peaks (I, II) in the visible light range is obviously different from that along the z direction, indicating that the single-layer CrI3 has optical anisotropy, demonstrating the good agreement with results from the literature. It is found that the imaginary part of dielectric function shows that an obvious redshift and peak (I, II) values strongly increase with the increase of compressive strain (biaxial), showing good agreement with the calculated electronic structures and indicating that monolayer CrI3 possesses high optical adsorption of visible light under a compressive biaxial strain. Furthermore, it is found that the magnetic anisotropy energy of monolayer CrI3 mainly stemming from the orbital magnetic moment of Cr ions remarkably increases from 0.7365 to 1.08 meV/Cr with g compressive strain increasing. These results indicate that the optoelectronic property of single-layer CrI3 can be greatly improved by applying biaxial compressive strain and the single-layer CrI3 is a promising material for applications in microelectronic, optoelectronic and magnetic storage."> First-principles study of strain-tunable charge carrier transport properties and optical properties of CrI<sub>3</sub> monolayer - 必威体育下载

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    Wang Na, Xu Hui-Fang, Yang Qiu-Yun, Zhang Mao-Lian, Lin Zi-Jing
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    • Abstract views:4073
    • PDF Downloads:160
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    Publishing process
    • Received Date:22 May 2022
    • Accepted Date:15 June 2022
    • Available Online:09 October 2022
    • Published Online:20 October 2022

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