论文标题

AS2S3,AS2SE3和AS2TE3纳米片:具有各向异性载体迁移率和光学特性的可超伸展半导体

As2S3, As2Se3 and As2Te3 nanosheets: Superstretchable semiconductors with anisotropic carrier mobilities and optical properties

论文作者

Mortazavi, Bohayra, Shojaei, Fazel, Azizi, Maryam, Rabczuk, Timon, Zhuang, Xiaoying

论文摘要

在这项工作中,进行了密度功能理论计算,以探索单邻斜as2x3(x = s,se和te)纳米片的机械响应,动力学/热稳定性,电子/光学特性以及光催化特征。获得的声子分散和AB-Initio分子动力学结果证实了研究的纳米膜的稳定性。对相对较弱的层间相互作用的观察表明,可以使用剥落技术从其大量对应物中制造纳米膜。发现所研究的纳米片显示出高度各向异性的机械性能。值得注意的是,这项研究预测的新AS2TE3 2D晶格表现出独特的超级效果性,它表现出了其他2D材料的表现。此外,我们基于HSE06功能的结果揭示了单层对AS2X3的几层和散装结构的间接半导性电子性质,在这种情况下,可以确定带隙的中等趋势,通过增加厚度,可以建立中等的趋势。发现所研究的纳米材料显示出非常高且各向异性载体的迁移率。此外,光学结果表明,这些纳米片可以吸收可见光。特别是,发现对太阳能分裂的价值和传导带边缘位置,高载体迁移率和AS2SE3纳米片的光学响应非常可取。这项研究提供的综合视觉不仅证实了AS2S3,AS2SE3和AS2TE3纳米片的稳定性和具有吸引力的电子和光学特性,而且还提供了设计可超触发纳米电视的新可能性。

In this work, density functional theory calculations were carried out to explore the mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X=S, Se and Te) nanosheets. Acquired phonon dispersions and ab-initio molecular dynamics results confirm the stability of studied nanomembranes. Observation of relatively weak interlayer interactions suggests that the exfoliation techniques can be potentially employed to fabricate nanomembranes from their bulk counterparts. The studied nanosheets were found to show highly anisotropic mechanical properties. Notably, new As2Te3 2D lattice predicted by this study is found to exhibit unique superstretchability, which outperforms other 2D materials. In addition, our results on the basis of HSE06 functional reveal the indirect semiconducting electronic nature for the monolayer to few-layer and bulk structures of As2X3, in which a moderate decreasing trend in the band-gap by increasing the thickness can be established. The studied nanomaterials were found to show remarkably high and anisotropic carrier mobilities. Moreover, optical results show that these nanosheets can absorb the visible light. In particular, the valence and conduction band edge positions, high carrier mobilities and optical responses of As2Se3 nanosheets were found to be highly desirable for the solar water splitting. The comprehensive vision provided by this study not only confirm the stability and highly attractive electronic and optical characteristics of As2S3, As2Se3 and As2Te3 nanosheets, but also offer new possibilities to design superstretchable nanodevices.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源