Sengupta A, Audiffred M, Heine T, Niehaus T A
Advanced Semiconductors and Computational Nanoelectronics Lab, School of VLSI Technology, Indian Institute of Engineering Science and Technology, Shibpur, Howrah-711 103, India. Institute-I Theoretical Physics, Universität Regensburg, 93040 Regensburg, Germany. Department of Physics and Earth Science, Jacobs University, Bremen, Campus Ring 1, 28759 Bremen, Germany.
J Phys Condens Matter. 2016 Feb 24;28(7):075001. doi: 10.1088/0953-8984/28/7/075001. Epub 2016 Jan 25.
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.
