Sengupta, A. and Audiffred, M. and Heine, T. and Niehaus, T. A. (2016) Stacking dependence of carrier transport properties in multilayered black phosphorous. JOURNAL OF PHYSICS-CONDENSED MATTER, 28 (7): 075001. ISSN 0953-8984, 1361-648X
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We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We employ a hierarchical approach in density functional theory (DFT), with structural simulations performed with generalized gradient approximation (GGA) and the bandstructure, carrier effective masses and optical properties evaluated with the meta-generalized gradient approximation (MGGA). The carrier transmission in the various black phosphorous sheets was carried out with the non-equilibrium green's function (NEGF) approach. The results show that ACA stacking has the highest electron and hole transmission probabilities. The results show tunability for a wide range of band-gaps, carrier effective masses and transmission with a great promise for lattice engineering (stacking order and layers) in black phosphorous.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | APPROXIMATION; DFT; Meta-GGA; black phosphorous; stacking; transmission |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 12 Mar 2019 08:18 |
| Last Modified: | 12 Mar 2019 08:18 |
| URI: | https://pred.uni-regensburg.de/id/eprint/2389 |
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