title: Stacking dependence of carrier transport properties in multilayered black phosphorous.
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.
authors.affiliation: 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.
authors.forename: A
authors.initials: A
authors.lastname: Sengupta
authors.forename: M
authors.initials: M
authors.lastname: Audiffred
authors.forename: T
authors.initials: T
authors.lastname: Heine
authors.forename: T A
authors.initials: TA
authors.lastname: Niehaus