Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

Abstract

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functional for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.

References in corpus (29)

• The electronic properties of graphene
• Two Dimensional Atomic Crystals
• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Epitaxial Growth of Two-Dimensional Stanene
• Germanene: a novel two-dimensional Germanium allotrope akin to Graphene and Silicene
• Colloquium: Topological Band Theory
• Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2
• Superior mechanical flexibility of phosphorene and few-layer black phosphorus
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides
• Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
• Band structure of MoS_2, MoSe_2, and alpha-MoTe_2: Angle-resolved photoelectron spectroscopy and ab-initio calculations
• Random-phase approximation and its applications in computational chemistry and materials science
• SCAN+rVV10: A promising van der Waals density functional
• Gated Silicene as a tunable source of nearly 100% spin-polarized electrons
• Large spin splitting in the conduction band of transition metal dichalcogenide monolayers
• The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
• Nonanalyticity, Valley Quantum Phases, and Light-like Exciton Dispersion in Monolayer TMDs: Theory and First-Principles Calculations
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
• Electronic Structure of Epitaxial Single-Layer MoS${}_2$
• Observation of monolayer valence band spin-orbit effect and induced quantum well states (QWS) in MoX2
• Graphene-based topological insulator with an intrinsic bulk band gap above room temperature
• Raman fingerprint of semi-metal WTe2 from bulk to monolayer
• Growth and electronic structure of epitaxial single-layer WS${}_2$ on Au(111)
• Direct versus indirect band gap emission and exciton-exciton annihilation in atomically thin molybdenum ditelluride (MoTe${}_2$)
• The fate of the resonating valence bond in graphene
• Structural and Electronic Properties of Graphene and Silicene: An FP-(L)APW+lo Study
• The Resonating-Valence-Bond Ground State of Li Nanoclusters

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