Predicting Band Gaps with Hybrid Density Functionals

Abstract

We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant statistical dference in their overall performance although the screened hybrid HSE is more accurate for typical semiconductors. HSE can improve its accuracy for large large band gap materials --without affecting that of semiconductors-- by including a larger portion of Hartree-Fock exchange in its short range. Given that screened hybrids are computationally much less expensive than their global counterparts, we conclude that they are a better option for the black box prediction of band gaps.

References in corpus (9)

• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
• Self-consistent hybrid functional for condensed systems
• Density-based mixing parameter for hybrid functionals
• Quasiparticle GW calculations for solids, molecules and 2D materials
• Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
• Nonempirical Range-separated Hybrid Functionals for Solids and Molecules
• Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional
• Accurate screened exchange band structures for transition metal monoxides MnO, FeO, CoO and NiO

Cited by in corpus (47)

• Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
• Ultrathin quantum light source enabled by a nonlinear van der Waals crystal with vanishing interlayer-electronic-coupling
• High-pressure polymeric nitrogen allotrope with the black phosphorus structure
• Optoelectronics and defect levels in hydroxyapatite by first-principles
• Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
• Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions
• Improved Band Gaps and Structural Properties from Wannier-Fermi-Löwdin Self-Interaction Corrections for Periodic Systems
• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics I: Theory, Algorithm, and Performance
• Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential
• Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
• Ab-initio overestimation of the topological region in Eu-based compounds
• Assessment of a nonempirical semilocal density functional on solids and surfaces
• Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
• Can Europium Atoms form Luminescent Centres in Diamond: A combined Theoretical-Experimental Study
• Electronic Band Structures and Excitonic Properties of Delafossites: A $\text{GW}$-BSE study
• Can we rely on hybrid-DFT energies of solid-state problems with local-DFT geometries?
• Strain Engineering of 2D-C3N5 Monolayer and its Application in Overall Water-Splitting: A Hybrid Density Functional Study
• Prediction of Tunable Spin-Orbit Gapped Materials for Dark Matter Detection
• Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure prediction
• Understanding the origin of bandgap problem in transition and post-transition metal oxides
• Driven electronic bridge processes via defect states in ${}^{229}$Th-doped crystals
• Implementation of self-consistent MGGA functionals in augmented plane wave based methods
• Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation
• Predicting Anomalous Quantum Confinement Effect in van der Waals Materials
• PtP${}_2$: An Example of Exploring the Hidden Cairo Tessellation in the Pyrite Structure for Discovering Novel Two-Dimensional Materials
• Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps
• Observation and Spectral Assignment of a Family of Hexagonal Boron Nitride Lattice Defects
• Electronic correlations in the semiconducting half-Heusler compound FeVSb
• Comprehensive numerical analysis of doping controlled efficiency in lead free Cs(SnGe)I3 perovskites solar cell
• Gallium-Boron-Phosphide (GaBP${}_2$): A New III-V Semiconductor for photovoltaics
• Exact exchange-correlation potentials for calculating the fundamental gap with a fixed number of electrons
• First Principles Assessment of CdTe as a Tunnel Barrier at the $\alpha$-Sn/InSb Interface
• Formation of two-dimensional electron and hole gases at the interface of half-Heusler semiconductors
• Influence of Edge Functionalization on Electronic and Optical Properties of Armchair Phosphorene Nanoribbons: a First-Principles Study
• Double-Rashba materials for nanocrystals with bright ground-state excitons
• Band alignment of monolayer CaP${}_3$, CaAs${}_3$, BaAs${}_3$ and the role of $p$-$d$ orbital interactions in the formation of conduction band minima
• Engineering a pure Dirac regime in ZrTe${}_5$
• Regularized Perturbation Theory for Ab initio Solids
• Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI${}_3$ Monolayers and Bilayers
• Implementation of the hybrid exchange-correlation functionals in the SIESTA code
• Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids
• Predicting Fundamental Gaps of Chromium-Based 2D Materials Using GW Methods
• Electronic and Optical Properties of Functionalized GaN (10-10) Surfaces using Hybrid-Density Functionals
• Does Cosmological Evolution Select for Technology?
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
• General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
• Discovering structural, electronic and excitonic properties of bulk, nanostructured and doped C3N4 in diamond- and graphitic-like phases