Comparison of Optical Response from DFT Random Phase Approximation and Low-Energy Effective Model: Strained Phosphorene
arXiv:2109.00554 · doi:10.1103/PhysRevB.104.115144
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 Green's 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.
arXiv comment14 pages, 8 figures, 1 table
References in corpus (25)
- The electronic properties of graphene
- Phosphorene: A New 2D Material with High Carrier Mobility
- Van der Waals Density Functional for General Geometries
- High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
- Rediscovering Black Phosphorus: A Unique Anisotropic 2D Material for Optoelectronics and Electronics
- Tunable Band Gap and Anisotropic Optical Response in Few-layer Black Phosphorus
- A real-space grid implementation of the Projector Augmented Wave method
- Observation of tunable bandgap and anisotropic Dirac semimetal state in black phosphorus
- Effective Coulomb interaction in transition metals from constrained random-phase approximation
- Black phosphorus as saturable absorber for the Q-switched Er:ZBLAN fiber laser at 2.8 μm
- Strain-modulated Bandgap and Piezo-resistive Effect in Black Phosphorus Field-effect Transistors
- Band structure engineered layered metals for low-loss plasmonics
- Magneto-optical transport properties of monolayer phosphorene
- Collective Excitations in 2D Materials
- Tunable intraband optical conductivity and polarization-dependent epsilon-near-zero behavior in black phosphorus
- The optical conductivity of few-layer black phosphorus by infrared spectroscopy
- On the limitations of cRPA downfolding
- Strain-engineered Majorana Zero Energy Modes and ϕ0 Josephson State in Black Phosphorus
- Accuracy of downfolding based on the constrained random phase approximation
- Random Phase Approximation for gapped systems: role of vertex corrections and applicability of the constrained random phase approximation
- Fraunhofer response and supercurrent spin switching in black phosphorus with strain and disorder
- Optical conductivity of black phosphorus with a tunable electronic structure
- Strain-Engineered Widely-Tunable Perfect Absorption Angle in Black Phosphorus from First-Principles
- Control of superconducting pairing symmetries in monolayer black phosphorus
- Investigation of the effective interactions for the Emery model by the constrained random-phase approximation and constrained functional renormalization group