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 density functional theory and many-body perturbation theory (G 0 W 0 and the Bethe-Salpeter Equation for ∼250 materials) following a semi-automated workflow for maximal consistency and transparency. The C2DB is fully open and can be browsed online at c2db.fysik.dtu.dk 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.

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 Users may download and print one copy of any publication from the public portal for the purpose of private study or research.  You may not further distribute the material or use it for any profit-making activity or commercial gain  You may freely distribute the URL identifying the publication in the public portal If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.

 Users may download and print one copy of any publication from the public portal for the purpose of private study or research.  You may not further distribute the material or use it for any profit-making activity or commercial gain  You may freely distribute the URL identifying the publication in the public portal If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.

Janus MoSSe monolayers were recently synthesised by replacing S by Se on one side of MoS2 (or vice versa for MoSe2). Due to the different electronegativity of S and Se these structures carry a finite out-of-plane dipole moment. As we show here by means of density functional theory (DFT) calculations, this intrinsic dipole leads to the formation of built-in electric fields when the monolayers are stacked to form N -layer structures. For sufficiently thin structures (N < 4) the dipoles add up and shift the vacuum level on the two sides of the film by ∼ N · 0.7 eV. However, for thicker films charge transfer occurs between the outermost layers forming atomically thin n-and p-doped electron gasses at the two surfaces. The doping concentration can be tuned between about 5 · 10 12 e/cm 2 and 2 · 10 13 e/cm 2 by varying the film thickness. The surface charges counteract the static dipoles leading to saturation of the vacuum level shift at around 2.2 eV for N > 4. Based on band structure calculations and the Mott-Wannier exciton model, we compute the energies of intra-and interlayer excitons as a function of film thickness suggesting that the Janus multilayer films are ideally suited for achieving ultrafast charge separation over atomic length scales without chemical doping or applied electric fields. Finally, we explore a number of other potentially synthesisable 2D Janus structures with different band gaps and internal dipole moments. Our results open new opportunities for ultrathin opto-electronic components such as tunnel diodes, photo-detectors, or solar cells. arXiv:1810.00561v1 [cond-mat.mtrl-sci]

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Tailoring of the band gap in semiconductors is essential for the development of novel devices. In standard semiconductors, this modulation is generally achieved through highly energetic ion implantation. In two-dimensional (2D) materials, the photophysical properties are strongly sensitive to the surrounding dielectric environment presenting novel opportunities through van der Waals heterostructures encompassing atomically thin high-κ dielectrics. Here, we demonstrate a giant tuning of the exciton binding energy of the monolayer WSe 2 as a function of the dielectric environment. Upon increasing the average dielectric constant from 2.4 to 15, the exciton binding energy is reduced by as much as 300 meV in ambient conditions. The experimentally determined exciton binding energies are in excellent agreement with the theoretical values predicted from a Mott−Wannier exciton model with parameters derived from first-principles calculations. Finally, we show how texturing of the dielectric environment can be used to realize potential-well arrays for excitons in 2D materials, which is a first step toward exciton metamaterials.

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