Tuning Structural and Electronic Properties of Phosphorene with Vacancies

Abstract

Two dimensional materials show multiple applications including in semiconductor devices and gaseous storage. We have carried out First-Principles calculations to study the geometrical structures, stability and electronic/magnetic properties of pristine as well as double vacancy phospherene. Calculations are based on Density Functional Theory (DFT) taking an account of van der Waals (vdW) interaction in the DFT-D2 approach within Generalized Gradient Approximation (GGA). Modeling and simulation have been performed with Quantum ESPRESSO (QE) codes. The supercell of 4×4 structure, whose building block is an orthogonal unit cell with four phosphorous atoms, is used to model the samples. Based on the stability of defected single layer phosphorene, a couple of structures (DV(5|8|5)-1 and DV(5|8|5)-2) have been considered to calculate their formation energy, band structure and other properties. Formation energy values find the former structure (DV(5|8|5)-1) more favorable to create than the later one. A band gap of 0.86eV for pristine phospherene, an excellent agreement with the experiment, validates the results of present calculations. The phosphorene with double vacancy, however, shows significant changes in electronic bands with reference to the pristine one. The band gap for DV(5|8|5)-1 and DV(5|8|5)-2 systems are found to be 1.01eV and 0.1 eV respectively. No magnetic moment in both the pure and defected (double vacancy) phospherene monolayer approves that only the vacancies are not enough to induce magnetic properties in phosphorene.

First-Principles Study of Structural, Electronic and Magnetic Properties of Lithium Doped Hexa]gonal Boron Nitride Monolayer (h-BN)

“…The structural, magnetic, and electronic properties of pure h-BN sheet and Li doped h-BN sheet have been investigated using first principles calculations based on density functional theory (DFT) and the Quantum ESPRESSO code [14][15][16][17][18][19]. The electronic exchange and correction effect has been incorporated into our system using the generalized gradient approximation (GGA), which was created by the scientists Perdew, Burke, and Emzerhof (PBE) [20].…”

Intra-molecular Conformational Stability in Human Growth Hormone

“…Since this run is performed in 0 K temperature, the system chooses the local minimum energy state [19,20]. After energy minimization, the system was equilibrated at 310 K under the isothermalisochoric conditions for 10 ns with 1 fs time step [21,22]. Then, the production run was propagated for 100 ns under NVT simulation run taking time step 2 fs by using Langevin dynamics with a damping constant of 1 ps -1 .…”

Adsorption of Hydrogen Molecules in Nickel Decorated Silicene

“…For instance: the work done by Lamichhane et al for the storage of H2 gas in palladium metal decorated graphene found the positive result in which a number of hydrogen molecules are effectively adsorbed in the Pd added graphene system. Moreover, the various computational studies of adsorption of small gas molecules on 2D nanosheets were performed in our laboratory such as the studies of N. Pantha et al on methane adsorption on graphene (Pantha et al, 2020a), and defected h-BN (Pantha et al, 2020b) and phosphorene sheets (Pantha et al, 2020c) which motivated us towards the further investigation of hydrogen adsorption on silicene sheet. The inert 2D nanomaterials are investigated for the hydrogen storage due to its large surface area.…”