Abstract
Phosphorene is receiving great research interests because of its peculiar physical properties. Nonetheless, no systematic studies on the transport properties modified due to defects have been performed. Here, we present the electronic band structure, defect formation energy and bias dependent transport property of various defective systems. We found that the defect formation energy is much less than that in graphene. The defect configuration strongly affects the electronic structure. The band gap vanishes in single vacancy layers, but the band gap reappears in divacancy layers. Interestingly, a single vacancy defect behaves like a p-type impurity for transport property. Unlike the common belief, we observe that the vacancy defect can contribute to greatly increasing the current. Along the zigzag direction, the current in the most stable single vacancy structure was significantly increased as compared with that found in the pristine layer. In addition, the current along the armchair direction was always greater than along the zigzag direction and we observed a strong anisotropic current ratio of armchair to zigzag direction.
Highlights
Transport property, we will consider both pristine and the defective phosphorene layer
We have considered two types of single vacancy (SV) structures and they are displayed in Fig. 1(b) and Fig. 1(c)
We have explored the structure, electronic band structure, and bias dependent transport properties of the defective phosphorene layer
Summary
When we removed the AB or AC pairs of atoms, the local geometry around the vacancy site was significantly modified after structure optimization One finds the highest formation energy of 2.691 eV in the DV2 layer while the DV3 has the formation energy of 1.606 eV As discussed earlier, both DV1 and DV3 are outcomes of fully reconstructed atomic structure in the surrounding of vacancy positions, and this feature results in lowering the total energy and formation energy. We observed a current of 0.3 μ A at 1.5 V in SV2 structure, whereas all other systems generate extremely small current because an order of nano-ampere (nA) is obtained
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