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中国物理学会期刊

单层CrI3电荷输运性质和光学性质应变调控的第一性原理研究

CSTR: 32037.14.aps.71.20221019

First-principles study of strain-tunable charge carrier transport properties and optical properties of CrI3 monolayer

CSTR: 32037.14.aps.71.20221019
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  • 通过应变调控二维材料的电学性质和光学性质是设计新型二维电子和光电子器件的重要环节, 也是后摩尔时代薄膜器件设计中的关键技术. 薄膜CrI3具有铁磁和层间反铁磁的独特性质, 但是关于应变调制其电学性质和光学性质的研究未见报道. 本文采用高精度杂化密度泛函理论研究了面内单双轴应变对单层CrI3载流子迁移率和介电函数的调控规律, 研究结果与已有的实验和理论值符合较好. 计算发现: 单层CrI3载流子迁移率非常小, 均在10 cm2·V–1·s–1以内; 与拉伸应变相比, 双轴压缩应变可以显著提升迁移率; 当双轴压缩应变量增至8%时, 沿锯齿方向电子迁移率增至174 cm2·V–1·s–1, 达到了MoS2水平. 可见光区介电函数虚部x (y)方向I号吸收峰强度随双轴拉伸应变量增加明显增强, 而z方向几乎没有变化; 可见光区x (y)和z方向的介电函数虚部曲线开始攀升的起点对应的光子能量均随双轴压缩应变量增加明显减小, 且所有吸收峰呈现明显的红移. 结果表明, 应变可以明显提升单层CrI3的电荷输运性能和可见光区的光学性能.

     

    Because the single-layer CrI3 is a half semiconductor with indirect band gap and magnetic anisotropy, it has received much attention in the spintronic, magneto-electronic and magnetic storage applications. However, the knowledge of the dependence of carrier mobility and optical property on strain is still rather limited. The uniaxial and biaxial strain dependence of electronic, transport, optical and magnetic properties of single-layer CrI3 are systematically investigated by using first-principles calculations, and the results are compared with experimental results. The electronic structures under different strains are first calculated by using the accurate HSE06 functional, then the carrier mobility is estimated by the deformation potential theory and the dielectric function is obtained to estimate the optical absorption especially in the visible light range. Finally, the magnetic anisotropy energy used to estimate the magneto-electronic properties is studied by the Perdew-Bueke-Ernzerhof functional including the spin-orbit coupling. It is found that the ferromagnetic CrI3 is an indirect and half semiconductor with band gap 2.024 eV, \Delta \textCBM = 1.592 eV, \Delta \textVBM = 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.

     

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