Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

Abstract

Predictive modeling of two-dimensional (2D) materials is at the crossroad of two current rapidly growing interests: 2D materials per se, massively sought after and explored in experimental laboratories, and materials theoreticalcomputational models in general, flourishing on a fertile mix of condensed-matter physics and chemistry with advancing computational technology. Here the general methods and specific techniques of modeling are briefly overviewed, along with a somewhat philosophical assessment of what "prediction" is, followed by selected practical examples for 2D materials, from structures and properties, to device functionalities and synthetic routes for their making. We conclude with a brief sketch−outlook of future developments.

Imparting α-Borophene with High Work Function by Fluorine Adsorption: A First-Principles Investigation

“…Since the breakthrough of graphene, two-dimensional (2D) materials, including 2D monoelemental and nonmonoelemental materials, have received considerable attention and become one of the most popular research topics because of qualitative changes in their physical and chemical properties due to quantum size effect over the past decade. − As a typical member of two-dimensional monoelemental materials (Xenes), borophene has attracted significant attention over the last 10 years owing to its remarkable properties and wide range of applications. − Borophene comprises a series of boron sheets owing to its highly polymorphic nature, e.g., pure hexagonal (δ 3 -type), triangular (δ 6 -type), mixed triangular, and hexagonal (α, β, χ, and other δ-type) 2D superlattice structures, which is not observed in other Xenes. , Because of complex B–B nc-2e multicenter bonds and diverse structural polymorphs, these experimentally available borophenes exhibit numerous prominent and interesting features including in-plane anisotropic optical property; high optical transparency; high surface liveness; phonon-mediated superconductivity; exceptional electronic, semiconducting/metallic, photoacoustic, photothermal, and thermal transport properties; superior mechanical behavior; and outstanding supercapacity. − Therefore, borophene materials show promising applications in photovoltaics, display technologies, supercapacitors, metal-ion batteries, hydrogen storage, catalysis, biosensor applications, and so on. − …”

A journey toward the heaven of chemical fidelity of intermolecular force fields

“…vdW heterostructures can be visualized as multilayer structures of different two-dimensional materials stacked on top of each other, analogous to Lego blocks. [140][141][142] The layered materials are held together by weak non-covalent interlayer interactions. The inability of commonly used first-principles methods to accurately describe these interactions and the computational cost associated with high-accuracy quantum mechanical modeling necessitates the use of empirical formulations.…”

“…In parallel with the graphitic materials, recently, vdW heterostructures have also gained a lot of attention. vdW heterostructures can be visualized as multilayer structures of different two‐dimensional materials stacked on top of each other, analogous to Lego blocks 140–142 . The layered materials are held together by weak non‐covalent interlayer interactions.…”

Stability and electronic properties of gallenene

“…Since their conception, two-dimensional (2D) materials have been of great fundamental and technological interest. [1][2][3] Early 2D materials were envisaged as easily exfoliable, weakly coupled 2D layers with strong in-plane binding (e.g., graphene, transition metal dichalcogenides). More recently, however, there has been growing interest in exploring the possibility of two-dimensional forms where layering is not typical in the bulk form.…”

“…Since their conception, two-dimensional (2D) materials have been of great fundamental and technological interest. 1–3 Early 2D materials were envisaged as easily exfoliable, weakly coupled 2D layers with strong in-plane binding ( e.g. , graphene, and transition metal dichalcogenides).…”