2015/08/31 by A. Sengupta, A Sengupta, M. Audiffred +5 · 17 citations
Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Density functional theory #Electron mobility #Heusler alloys: electronic and magnetic properties #Lattice (music) #Nanowire Synthesis and Applications #Stacking #Transmission (telecommunications) #Transmission electron microscopy #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/0953-8984/28/7/075001
published in Journal of Physics Condensed Matter 28(7), 075001 (IOP Publishing) · 18 Pages , 10 figures
arxiv created 2015/11/17 · openalex publication_date 2016/01/25 · arxiv updated 2016/01/26 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.