Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics

doi:10.1088/1674-1056/27/1/017401

Abstract Black phosphorus (BP) has received attention due to its own higher carrier mobility and layer dependent electronic properties, such as direct band gap. Interestingly, the single layer black phosphorus (SLBP) has had large popularity in applications related to thermoelectric, optoelectronic, and electronic devices. Here, we investigate the phonon spectrum, thermal conductivities, and stress strain effects. Robust anisotropy was mainly observed in the thermal conductivities together with the alongside zigzag (ZZ) direction value, compared to the armchair (AC) directions. We also investigated the attitude of stress that was anisotropic in both directions, and the stress effects were two times greater across the ZZ path than those in the AC direction at a low temperature. We obtained a Young's modulus of 63.77 and 20.74 GPa in the AC and ZZ directions, respectively, for a strain range of 0.01. These results had good agreement with first principle calculations. Our study here is useful and significant for the thermal tuning of phosphorus-based nanoelectronics and thermalelectric applications of phosphorus.

Keywords: electric and thermal conductivity molecular dynamics methods carbon/carbon-based materials

Received: 22 August 2017
Revised: 30 September 2017
Accepted manuscript online:

PACS:	74.25.fc	(Electric and thermal conductivity)
	47.11.Mn	(Molecular dynamics methods)
	81.05.U-	(Carbon/carbon-based materials)

Corresponding Authors: Muhammad Rashid
E-mail: rapakistanaa@gmail.com

Cite this article:

Afira Maryam, Ghulam Abbas, Muhammad Rashid, Atif Sattar Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics 2018 Chin. Phys. B 27 017401

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Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics

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