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arXiv · 1508.04935

Stacking dependence of carrier transport properties in multilayered black phosphorous

A. Sengupta·M. Audiffred·T. Heine·T. A. Niehaus
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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 Greens 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-gap, carrier effective masses and transmission with a great promise for lattice engineering (stacking order and layers) in black phosphorous.

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A. Sengupta, M. Audiffred, T. Heine, T. A. Niehaus. 2015-08-20. Stacking dependence of carrier transport properties in multilayered black phosphorous. https://doi.org/10.1088/0953-8984%2F28%2F7%2F075001

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