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

Abstract

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 C 22 elastic constant is significantly larger than the C 11 and C 33 parameters, implying that black phosphorus is stiffer against strain along the a-axis than along the b-and

A Stillinger–Weber potential for single-layered black phosphorus, and the importance of cross-pucker interactions for a negative Poisson's ratio and edge stress-induced bending

“…Fig. 9 shows the effect of CPI on the Poisson induced strains in SLBP (4,5) that is deformed in the x-direction. Fig.…”

“…Fig. 16 shows the relaxed structure for SLBP (4,5) with free boundary conditions applied in the y-direction. Fig.…”

“…The van der Waals effect in bulk BP was discussed by Appalakondaiah et.al. 4 A comprehensive investigation on the strain effect and edge effect on the electronic properties for BP nanoribbons were performed by Guo et. al.…”

Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene

“…6,[14][15][16][17][18][19] The accidental degeneracy discussed above has not been reported in these previous DFT calculations. It is also worth mentioning that LDA usually overbinds the atomic structure yielding smaller bond lengths and lattice constants than experiment.…”

Gate induced monolayer behavior in twisted bilayer black phosphorus

“…Experimental and theoretical studies showed that few-layer black phosphorus displays high and anisotropic carrier mobility [14,15], excellent electron-channel contacts [1], and electronic and optical properties that are tuned by the stacking order [4,16,17], in-plane strain [2], and external electric field [2,7,[18][19][20]. Meanwhile, high performance field-effect transistors based on black phosphorus have been successfully fabricated with a carrier mobility up to 1000 cm 2 /V/s [1] and an ON/OFF ratio up to 10 4 at room temperature [12].…”