5 research outputs found
: Implications of the rhombohedral k-space texture on the evaluation of the in-plane/out-of-plane conductivity anisotropy
Different computational scheme for calculating surface integrals in
anisotropic Brillouin zones are compared. The example of the transport
distribution function (plasma frequency) of the thermoelectric Material \BiTe
near the band edges will be discussed. The layered structure of the material
together with the rhombohedral symmetry causes a strong anisotropy of the
transport distribution function for the directions in the basal (in-plane) and
perpendicular to the basal plane (out-of-plane). It is shown that a thorough
reciprocal space integration is necessary to reproduce the
in-plane/out-of-plane anisotropy. A quantitative comparison can be made at the
band edges, where the transport anisotropy is given in terms of the anisotropic
mass tensor.Comment: 7 pages, 6 figs., subm. to J. Phys. Cond. Ma
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
We introduce the Computational 2D Materials Database (C2DB), which organises
a variety of structural, thermodynamic, elastic, electronic, magnetic, and
optical properties of around 1500 two-dimensional materials distributed over
more than 30 different crystal structures. Material properties are
systematically calculated by state-of-the art density functional theory and
many-body perturbation theory (GW\!_0 and the Bethe-Salpeter Equation
for 200 materials) following a semi-automated workflow for maximal
consistency and transparency. The C2DB is fully open and can be browsed online
or downloaded in its entirety. In this paper, we describe the workflow behind
the database, present an overview of the properties and materials currently
available, and explore trends and correlations in the data. Moreover, we
identify a large number of new potentially synthesisable 2D materials with
interesting properties targeting applications within spintronics,
(opto-)electronics, and plasmonics. The C2DB offers a comprehensive and easily
accessible overview of the rapidly expanding family of 2D materials and forms
an ideal platform for computational modeling and design of new 2D materials and
van der Waals heterostructures.Comment: Add journal reference and DOI; Minor updates to figures and wordin