Stacking dependence of carrier transport properties in multilayered black phosphorous

Sengupta A, Audiffred M, Heine T, Niehaus TA (2016)

Publication Type: Journal article

Publication year: 2016

Journal

Journal of Physics: Condensed Matter Institute of Physics: Hybrid Open Access

Book Volume: 28

Article Number: 075001

Journal Issue: 7

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.

Involved external institutions

Indian Institute of Engineering Science and Technology, Shibpur (IIEST Shibpur) IN India (IN) Jacobs University Bremen gGmbH DE Germany (DE) Universität Regensburg DE Germany (DE)

How to cite

APA:

Sengupta, A., Audiffred, M., Heine, T., & Niehaus, T.A. (2016). Stacking dependence of carrier transport properties in multilayered black phosphorous. Journal of Physics: Condensed Matter, 28(7). https://doi.org/10.1088/0953-8984/28/7/075001

MLA:

Sengupta, Amretashis, et al. "Stacking dependence of carrier transport properties in multilayered black phosphorous." Journal of Physics: Condensed Matter 28.7 (2016).

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