![]() ![]() Moreover, the peaks shift slower for an armchair strain than for a zigzag strain, revealing its strong anisotropy. This dependence is not monotonic, and is clearly more rapid for compressing strains. The peak shifts tend to become higher as the strain increases. ![]() For a strain applied over the armchair PDOS, the shifts are proportional to the strain. This relation is valid for small strains (below 10%) of peaks corresponding to modes B 2g and A g 2. The shift of peaks in the PDOS of black phosphorene is monotonic, and inversely proportional to the applied strain over the zigzag direction. This approach is an attractive candidate for the calculation the dynamical matrix of the system because its numerical complexity gradually increases together with the size of the analysed cell. Vacancy has been done to study the geometry and physical behavior of the monolayer system. Phosphorene monolayer is a semiconducting system with a dimensional dependent variable range of band gap. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions of phosphorene. Abstract: We have studied the electronic, magnetic and linear phonon dispersion behavior of Phosphorene monolayer using rst principle based ab initio method. The strained models were constructed using optimised supercell techniques. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes.
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