Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userComparison of Optical Response from DFT-Random-Phase-Approximation and Low-Energy Effective Model: The Case of Strained Phosphorene
338
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy effective model and density functional theory (DFT). As a representative material, phosphorene subject to strain is considered. Employing a low-energy model Hamiltonian with a Greens function current-current correlation function, we compute the dynamical optical conductivity and its associated permittivity tensor. For the DFT approach, first-principles calculations make use of the first-order random-phase approximation. Our results reveal that although the two models are generally in agreement within the low-strain and low-frequency regime, the intricate features associated with the fundamental physical properties of the system and optoelectronic device implementation such as band gap, Drude absorption response, vanishing real part, absorptivity, and sign of permittivity over the frequency range show significant discrepancies. Our results suggest that the random-phase approximation employed in widely used DFT packages should be revisited and improved to be able to predict these fundamental electronic characteristics of a given material with confidence. Furthermore, employing the permittivity results from both models, we uncover the pivotal role that phosphorene can play in optoelectronics devices to facilitate highly programable perfect absorption of electromagnetic waves by manipulating the chemical potential and exerting strain and illustrate how reliable predictions for the dielectric response of a given material are crucial to precise device design.
rate research
Read More
The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange-correlation functional. The OEP from the random-phase approximation (RPA) has played an important role ever since the conception of the OEP formalism. However, the solution of the OEP equation is computationally fairly expensive and has to be done in a self-consistent way. So far, large scale solid state applications have therefore been performed only using the quasiparticle approximation (QPA), neglecting certain dynamical screening effects. We obtain the exact RPA-OEP for 15 semiconductors and insulators by direct solution of the linearized Sham-Schluter equation. We investigate the accuracy of the QPA on Kohn-Sham band gaps and dielectric constants, and comment on the issue of self-consistency.
We propose a hexagonal optical lattice system with spatial variations in the hopping matrix elements. Just like in the valley Hall effect in strained Graphene, for atoms near the Dirac points the variations in the hopping matrix elements can be described by a pseudo-magnetic field and result in the formation of Landau levels. We show that the pseudo-magnetic field leads to measurable experimental signatures in momentum resolved Bragg spectroscopy, Bloch oscillations, cyclotron motion, and quantization of in-situ densities. Our proposal can be realized by a slight modification of existing experiments. In contrast to previous methods, pseudo-magnetic fields are realized in a completely static system avoiding common heating effects and therefore opening the door to studying interaction effects in Landau levels with cold atoms.
The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as was done so far. We calculate the ground state enthalpy (not just energy) of strained graphene by an accurate off-lattice Quantum Monte Carlo (QMC) correlated ansatz of great variational flexibility. Following undistorted semimetallic graphene (SEM) at low strain, multi-determinant Heitler-London correlations stabilize between $simeq$8.5% and $simeq$15% strain an insulating Kekule-like dimerized (DIM) state. Closer to a crystallized resonating-valence bond than to a Peierls state, the DIM state prevails over the competing antiferromagnetic insulating (AFI) state favored by density-functional calculations which we conduct in parallel. The DIM stressed graphene insulator, whose gap is predicted to grow in excess of 1 eV before failure near 15% strain, is topological in nature, implying under certain conditions 1D metallic interface states lying in the bulk energy gap.
A key feature of the topological surface state under a magnetic field is the presence of the zeroth Landau level at the zero energy. Nonetheless, it has been challenging to probe the zeroth Landau level due to large electron-hole puddles smearing its energy landscape. Here, by developing ultra-low-carrier density topological insulator Sb$_2$Te$_3$ films, we were able to reach an extreme quantum limit of the topological surface state and uncover a hidden phase at the zeroth Landau level. First, we discovered an unexpected quantum-Hall-to-insulator-transition near the zeroth Landau level. Then, through a detailed scaling analysis, we found that this quantum-Hall-to-insulator-transition belongs to a new universality class, implying that the insulating phase discovered here has a fundamentally different origin from those in non-topological systems.
Phosphorene, a two-dimensional (2D) monolayer of black phosphorus, has attracted considerable theoretical interest, although the experimental realization of monolayer, bilayer, and few-layer flakes has been a significant challenge. Here we systematically survey conditions for liquid exfoliation to achieve the first large-scale production of monolayer, bilayer, and few-layer phosphorus, with exfoliation demonstrated at the 10-gram scale. We describe a rapid approach for quantifying the thickness of 2D phosphorus and show that monolayer and few-layer flakes produced by our approach are crystalline and unoxidized, while air exposure leads to rapid oxidation and the production of acid. With large quantities of 2D phosphorus now available, we perform the first quantitative measurements of the materials absorption edge-which is nearly identical to the materials band gap under our experimental conditions-as a function of flake thickness. Our interpretation of the absorbance spectrum relies on an analytical method introduced in this work, allowing the accurate determination of the absorption edge in polydisperse samples of quantum-confined semiconductors. Using this method, we found that the band gap of black phosphorus increased from 0.33 +/- 0.02 eV in bulk to 1.88 +/- 0.24 eV in bilayers, a range that is larger than any other 2D material. In addition, we quantified a higher-energy optical transition (VB-1 to CB), which changes from 2.0 eV in bulk to 3.23 eV in bilayers. This work describes several methods for producing and analyzing 2D phosphorus while also yielding a class of 2D materials with unprecedented optoelectronic properties.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
