Sengupta, Amretashis and Saha, Dipankar and Niehaus, Thomas A. and Mahapatra, Santanu (2015) Effect of Line Defects on the Electrical Transport Properties of Monolayer MoS2 Sheet. IEEE TRANSACTIONS ON NANOTECHNOLOGY, 14 (1). pp. 51-56. ISSN 1536-125X, 1941-0085
Full text not available from this repository. (Request a copy)Abstract
We present a computational study on the impact of line defects on the electronic properties of monolayer MoS2. 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 tight-binding (DFTB) method with a Slater-Koster-type DFTB-CP2K basis set for evaluating the material properties of perfect and the various defective MoS2 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 MoS2 sheets. Our simulations show a two to four fold decrease in carrier conductance of MoS2 sheets in the presence of line defects as compared to that for the perfect sheet.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ; Density functional tight-binding (DFTB); line defects; MoS2; non-equilibrium Green's function (NEGF) |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 02 Aug 2019 09:52 |
| Last Modified: | 02 Aug 2019 09:52 |
| URI: | https://pred.uni-regensburg.de/id/eprint/6338 |
Actions (login required)
 |
View Item |
