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Tuning the electronic and optical properties of monolayer MoSe_2 by uniaxial tensile strain for optoelectronics

机译:通过单轴张力应变对光电子的单层张应变调节电子和光学性质

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Full potential linearized augmented plane wave (FP-LAPW) method is applied to study the electronic and optical properties of MoSe_2 monolayer under uniaxial tensile strain. The bandgap of MoSe_2 monolayer increases for the application of 1% uniaxial tensile strain and then reduces with increasing the uniaxial tensile strain. The direct bandgap nature of MoSe_2 monolayer remain unchanged for 1% and 3% tensile strain. An applied tensile strain of ε=5%, causes a direct to indirect bandgap transition. Analyzing partial density of states (PDOS), the transition of bandgap from direct to indirect is due to the changes of orbital contribution from Mo-d_(x~2-y~2) & d_(z~2) to Mo-d_(z~2) states in the conduction band minima (CBM) and Mo-d_(x~2-y~2) and Se-p_X & p_Y to Mo-d_(z~2) and Se-p_Z states in the valence band maxima (VBM). The enhancement of ε_1(ω), ε_2(ω) and a(ω) values are observed with uniaxial tensile strain in the visible region. The ε_1(0) value increases with increasing tensile strain. The possibility of achieving tunable electronic and optical properties of MoSe_2 monolayer with the implementation of uniaxial tensile strain, makes them a potential candidate for optoelectronics.
机译:应用全电位线性化增强平面波(FP-LAPW)方法来研究单轴拉伸应变下MOSE_2单层的电子和光学性质。 MOSE_2单层的带隙随着1%的单轴拉伸菌株的施加而增加,然后随着单轴拉伸菌株而减少。 MOSE_2单层的直接带隙性质保持不变1%和3%的拉伸菌株。 ε= 5%的施加拉伸应变导致直接间接带隙转变。分析状态的部分密度(PDOS),带隙直接间接的带隙的转换是由于Mo-D_(x〜2-y〜2)&d_(z〜2)到mo-d_的轨道贡献的变化( z〜2)在导通带最小(CBM)和MO-D_(x〜2-y〜2)和SE-P_X&P_Y的传导频段(CBM)和SE-P_Z状态在价频带中Maxima(VBM)。在可见区域中的单轴拉伸应变观察ε_1(ω),ε_2(ω)和(ω)值的增强。 ε_1(0)值随着拉伸应变的增加而增加。实现MOSE_2单层的可调谐电子和光学性质的可能性与单轴拉伸应变的实现,使它们成为光电子的潜在候选者。

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