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Strain/stress engineering on the mechanical and electronic properties of phosphorene nanosheets and nanotubes

机译：磷光纳米片和纳米管的机械和电子性能的应变/应力工程

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摘要

Phosphorene is demonstrated to have a great potential in the electronics applications. In this work, the first-principle calculations are employed to predict the mechanical properties and the electronic structure of phosphorene nanosheets and nanotubes. Compared with that of nanosheets, the maximum tensile stress of nanotubes decreases from 17.66 GPa to 11.73 GPa in the zigzag direction and 7.56 GPa to 5.95 GPa in the armchair direction. The ultimate tensile strain of nanosheets is about 27% in the armchair and 25% in the zigzag directions. However, the maximum strain of the zigzag nanotubes decreases to 24% and the ultimate strain of the armchair nanotube is about 14.4%. It presents that the tensile modulus will decrease with the increasing tension, while the compression modulus increases with increasing compression. The results show that zigzag-direction stress will affect the covalent bonds largely, while the armchair-direction stress influences the lone-pair electrons more. Within the allowable strain, the band structure and effective mass of carriers are calculated. The CBM and VBM change their positions when the stress is applied. The effective mass of nanosheets and nanotubes is strongly affected by strain.
机译：磷光体在电子应用中具有巨大的潜力。在这项工作中，采用第一性原理计算来预测磷光纳米片和纳米管的机械性能和电子结构。与纳米片相比，纳米管的最大拉伸应力在曲折方向从17.66 GPa降低到11.73 GPa，在扶手椅方向从7.56 GPa降低到5.95 GPa。纳米片的极限拉伸应变在扶手椅上约为27％，在之字形方向约为25％。但是，之字形纳米管的最大应变降至24％，而扶手椅形纳米管的极限应变约为14.4％。结果表明，拉伸模量随拉伸强度的增加而减小，而压缩模量随压缩强度的增加而增加。结果表明，之字形方向的应力将在很大程度上影响共价键，而扶手椅方向的应力对孤对电子的影响更大。在允许的应变范围内，计算出带的结构和载流子的有效质量。施加应力时，CBM和VBM会更改其位置。纳米片和纳米管的有效质量受到应变的强烈影响。

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