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本文基于第一性原理计算预测了一种新颖的二维稳定结构TeSe_2,结果显示单层TeSe_2是一种半导体材料,其带隙值为2.392 e V.有趣的是单层TeSe_2的间接能带在宽范围的双向负应变(0.02~0.12)作用下转变为直接能带.比单层黑磷烯更小的有效空穴电子质量预示了TeSe_2具有更高的载流子迁移速率.此外,对不同厚度TeSe_2的声子模及光学性质也进行了计算,结果显示不同厚度的TeSe_2具有较强的光学各向异性,尤其是多层TeSe_2具有更宽的吸收波长.这些结果表明,TeSe_2作为一种新颖的二维结构在纳米器件领域具有巨大的应用潜力,如高速超薄晶体管,纳米力学传感器,紫外–可见红光区声光偏振器及光电子器件等.
In this paper, a novel two-dimensional stable structure TeSe_2 has been calculated and predicted based on the first-principles theory. The results show that the single-layer TeSe_2 is a semiconductor material with a band gap value of 2.392 e V. Interestingly, the indirect energy band of single- A wide range of two-way negative strain (0.02 ~ 0.12) under the action of the direct band to change.Compared with the monolayer of black hole less effective electron electron quality indicates that TeSe_2 have higher carrier transfer rate.In addition, different The phonon modes and optical properties of TeSe_2 were also calculated and the results showed that TeSe_2 with different thicknesses had strong optical anisotropy, especially multi-layer TeSe_2 with wider absorption wavelength.These results showed that TeSe_2, as a novel Dimensional structure has great potential in the field of nanodevices, such as high-speed thin-film transistors, nanomechanics sensors, acousto-optic polarizers in the ultraviolet-visible red region, and optoelectronic devices.