Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides

By Filip Rasmussen, Kristian Sommer Thygesen. 2015

1,028 citations recorded by the source corpus.

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition-metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with spin–orbit coupling are calculated in the G0W0 approximation, and comparison is made with different density functional theory descriptions. Pitfalls related to the convergence of GW calculations for two-dimensional (2D) materials are discussed together with possible solutions. The monolayer band edge positions relative to vacuum are used to estimate the band alignment at various heterostructure interfaces. The sensitivity of the band structures to the in-plane lattice constant is analyzed and rationalized in terms of the electronic structure. Finally, the q-dependent dielectric functions and effective electron and hole masses are obtained from the QP band structure and used as input to a 2D hydrogenic model to estimate exciton binding energies. Throughout the paper we focus on...

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/67c16fe0ba8c60aceabc0b95e600f4cbb062fb23

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Electrical and Electronic Engineering

In Materials Chemistry

Citations in the corpus

A roadmap for electronic grade 2D materials (2019, background): “Currently, the most developed 2D materials database is the Computational 2D Materials Database (C2DB), which organizes a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 2D materials distributed over more than 30 different crystal structures ”
A liquid metal reaction environment for the room-temperature synthesis of atomically thin metal oxides (2017, background): “investigated oxides and closely related structures have been predicted to be stable as 2D monolayers (10-12).”
Production and processing of graphene and related materials (2020, methodology): “A list of 171 TMDs and oxides with favorable formation energies has been obtained by decorating the so-called H and T structural phases with 27 different transition metals [412, 413].”
Excitons in van der Waals heterostructures: The important role of dielectric screening (2015, neutral): “[27] and [22].”