MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials

Abstract

Two-dimensional materials (2DMs) provide remarkable physical and chemical properties not found in other classes of materials. A crucial property for electronic device applications is carrier mobility. We report the use of high-throughput computational screening to discover highmobility 2DM semiconductors. The results are based on a newly developed MatHub-2d database containing structural information and ab initio data on ~1900 2DM entries. Search criteria based on the band gap, magnetism, elasticity, and deformation potential are used. Following an initial screening, which leaves 133 candidates, we evaluate mobilities based on the deformation potential method and Boltzmann transport theory. Finally, we predict 19 2DMs with high mobilities (>10 3 cm 2 V −1 s −1 ) at room temperature and good dynamic stability. These compounds have favorable mobilities due to combinations of small deformation potential constants, large elastic moduli, and small effective masses. Notably, there are two types of compounds, particularly BX (X = P, As, Sb) and ZO 2 (Z = Ge, Sn, Pb), with in-plane isotropic high mobilities. Flower-like chemical bonds benefit good p-type and n-type electrical transport in BX, while Z-O antibonding states cause favorable electron conduction in ZO 2 -type 2DMs. In addition to these 2DMs, Si 2 P 2 , Ga 2 O 2 , and Ge 2 N 2 also exhibit high electron mobilities, which have never been reported. The predicted high-mobility 2DMs provide new opportunities for semiconductor electronic devices.

Directional Control of the Electronic and Phonon Transport Properties in the Ferroelastic PtSe2

“…In the case of electrons, however, we see that the anisotropy of the carrier mobility is much weaker since both the deformation potential constant and Young’s modulus along the z -direction are smaller than those of x - and y -directions. It should be mentioned that the in-plane hole carrier mobility can reach as high as 10 3 cm 2 /V/S, which is comparable to some 2D systems and may have potential applications in the electronic devices. − …”

Enhancing the electrical transport properties of two-dimensional semiconductors through interlayer interactions

“…In this work, we emphasize the importance of interlayer interactions that can enhance electrical transport properties, exemplified in bilayer systems. We construct 204 bilayers based on the monolayer entries in the MatHub-2d repository, 32 and carry out high-throughput screening on their electronic structures and electrical transport properties. We find that the interlayer interactions have various influences on the band structures depending on the particular material systems, and further find that 34 bilayers possess larger power factors than those of the corresponding monolayers.…”

The MatHub‐3d first‐principles repository and the applications on thermoelectrics

“…At present, the mainstream databases include ICSD, [2] OQMD, [5] MP, [7] and other general material databases, which are designed for the research and development of materials in most fields, such as thermoelectrics, superconductivity, topology, and so on. In recent years, a number of material databases have emerged for materials with applications, including but not limited to MatHub‐3d, [14] MatHub‐2d [16] and TEXplorer [17] on thermoelectrics, Materiae, [18] Topological Materials Database [19‐21] on topology, etc. The past decade has witnessed that HTP combined with material repositories is becoming a new paradigm for the research into different material communities, such as thermoelectrics, catalysis, and photoelectrics (Figure 1a).…”