Effect of van der Waals interactions on the structural and elastic properties of black phosphorus

By S. Appalakondaiah, G. Vaitheeswaran, Sébastien Lebègue, N. Christensen, A. Svane. 2012

315 citations recorded by the source corpus.

The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density approximation (LDA), the generalized gradient approximation (GGA), and with several dispersion corrections to include van der Waals interactions. It is found that the dispersion corrections improve the lattice parameters over LDA and GGA in comparison with experimental results. The calculations reproduce well the experimental trends under pressure and show that van der Waals interactions are most important for the crystallographic b axis in the sense that they have the largest effect on the bonding between the phosphorus layers. The elastic constants are calculated and are found to be in good agreement with experimental values. The calculated C22 elastic constant is significantly larger than the C11 and C33 parameters, implying that black phosphorus is stiffer against strain along the a axis than along the b and c axes. From the calculated elastic constants, the mechanical properties, such as bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio are obtained. The calculated Raman active optical phonon frequencies and their pressure variations are in excellent agreement with available experimental results.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/76eb387c113f09fdc83cf4f786f02cb3fb568bf1

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In Materials Chemistry

1. Zhenhua Ni
2. Mohammad Elahi
3. Mahdi Pourfath
4. K. Khaliji
5. H. Nan
6. S. Tabatabaei
7. R. Asgari
8. Zhangting Wu

Citations in the corpus

• Modulation of electronic and mechanical properties of phosphorene through strain (2014, result): “It should be mentioned that our calculated structural parameters for both BBP and phosphorene are in excellent agreement with previously reported calculations [7,9,25,36,37].”
• Plasma-assisted fabrication of monolayer phosphorene and its Raman characterization (2014, background): “Black phosphorus is an unique anisotropic material with the lattice parameters in different directions exhibiting different sensitiveness to external impacts[22, 23].”
• Recent advances in synthesis, properties, and applications of phosphorene (2017, background): “DFT with semilocal vdW correction terms does not adequately capture weakly bonded systems including BP and few layer phosphorene, which are not strictly van der Waals solids.(19) As mentioned, intercalating Li or Na atoms between phosphorene layers leads to SMT.”