Stacking dependence of carrier transport properties in multilayered black phosphorous

Sengupta, A. , Audiffred, M., 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. (doi: 10.1088/0953-8984/28/7/075001)

Abstract

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: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Sengupta, Dr Amretashis
• Authors: Sengupta, A., Audiffred, M., Heine, T., and Niehaus, T.A.
• College/School: College of Science and Engineering > School of Engineering > Systems Power and Energy
• Journal Name: Journal of Physics: Condensed Matter
• Publisher: IOP Publishing
• ISSN: 0953-8984
• ISSN (Online): 1361-648X