Sengupta, A. , Saha, D., Niehaus, T. A. and Mahapatra, S. (2015) Effect of line defects on the electrical transport properties of monolayer MoS2 sheet. IEEE Transactions on Nanotechnology, 14(1), pp. 51-56. (doi: 10.1109/TNANO.2014.2364038)
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Abstract
We present a computational study on the impact of line defects on the electronic properties of monolayer MoS 2 . Four different kinds of line defects with Mo and S as the bridging atoms, consistent with recent theoretical and experimental observations, are considered herein. We employ the density functional tightbinding (DFTB) method with a Slater-Koster-type DFTB-CP2K basis set for evaluating the material properties of perfect and the various defective MoS 2 sheets. The transmission spectra are computed with a DFTB-non-equilibrium Green's function formalism. We also perform a detailed analysis of the carrier transmission pathways under a small bias and investigate the phase of the transmission eigenstates of the defective MoS 2 sheets. Our simulations show a two to four fold decrease in carrier conductance of MoS 2 sheets in the presence of line defects as compared to that for the perfect sheet.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Sengupta, Dr Amretashis |
| Authors: | Sengupta, A., Saha, D., Niehaus, T. A., and Mahapatra, S. |
| College/School: | College of Science and Engineering > School of Engineering > Systems Power and Energy |
| Journal Name: | IEEE Transactions on Nanotechnology |
| Publisher: | IEEE |
| ISSN: | 1536-125X |
| ISSN (Online): | 1941-0085 |
| Published Online: | 21 October 2014 |
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