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

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 $G_0W_0$ approximation and comparison is made with different density functional theory (DFT) descriptions. Pitfalls related to the convergence of $GW$ calculations for 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 analysed and rationalized in terms of the electronic structure. Finally, the $q$-dependent dielectric functions and effective electron/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 trends and correlations in the electronic structure rather than detailed analysis of specific materials. All the computed data is available in an open database.Comment: 24 pages, 13 figures and 5 tables. J. Phys. Chem. C, Article ASAP, Publication Date (Web): April 30, 201

Defect Tolerant Monolayer Transition Metal Dichalcogenides

Localized electronic states formed inside the band gap of a semiconductor due to crystal defects can be detrimental to the material's optoelectronic properties. Semiconductors with lower tendency to form defect induced deep gap states are termed defect tolerant. Here we provide a systematic first principles investigation of defect tolerance in 29 monolayer transition metal dichalcogenides (TMDs) of interest for nanoscale optoelectronics. We find that the TMDs based on group VI and X metals form deep gap states upon creation of a chalcogen (S, Se, Te) vacancy while the TMDs based on group IV metals form only shallow defect levels and are thus predicted to be defect tolerant. Interestingly, all the defect sensitive TMDs have valence and conduction bands with very similar orbital composition. This indicates a bonding/anti-bonding nature of the gap which in turn suggests that dangling bonds will fall inside the gap. These ideas are made quantitative by introducing a descriptor that measures the degree of similarity of the conduction and valence band manifolds. Finally, the study is generalized to non-polar nanoribbons of the TMDs where we find that only the defect sensitive materials form edge states within the band gap

Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials

We present a generalized hydrogen model for the binding energies ($E_B$) of excitons in two-dimensional (2D) materials that sheds light on the fundamental differences between excitons in two and three dimensions. In contrast to the well-known hydrogen model of three-dimensional (3D) excitons, the description of 2D excitons is complicated by the fact that the screening cannot be assumed to be local. We show that one can consistently define an effective 2D dielectric constant by averaging the screening over the extend of the exciton. For an ideal 2D semiconductor this leads to a simple expression for $E_B$ that only depends on the excitonic mass and the 2D polarizability $\alpha$. The model is shown to produce accurate results for 51 transition metal dichalcogenides. Remarkably, over a wide range of polarizabilities the expression becomes independent of the mass and we obtain $E_B^{2D}\approx3/(4\pi\alpha)$, which explains the recently observed linear scaling of exciton binding energies with band gap. It is also shown that the model accurately reproduces the non-hydrogenic Rydberg series in WS$_2$ and can account for screening from the environment.Comment: 5 page

Meso-Scale Process Modelling Strategies for Pultrusion of Unidirectional Profiles

The resin injection pultrusion is an automated composite manufacturing method in which the resin is injected in a chamber. The flow and the thermo chemical mechanical (TCM) models have been studied for the pultrusion process to improve the reliability of the final products. Flow models are needed to understand and describe the fiber impregnation, filling time and presence of dry spots or voids. Also pressure field in the injection chamber can be estimated with flow models. TCM models are needed to predict residual stress distributions and to optimize the process conditions. A non-uniform fiber distribution strongly affects the results of both types of models. In this study, different strategies are carried out to implement non-uniform fiber distributions into the models. The cross-sectional image and fiber distribution of a 19×19 mm glass fiber reinforced polyester unidirectional pultruded composite is used. Non-uniform fiber distribution is observed and implemented into the flow model by means of permeability variations. The results of this study are compared with uniform fiber distribution results. In the TCM model, the non-uniform fiber volume content is implemented within different sized patches. The results show that the non-uniform fiber fraction should be taken into account for the process models of composites in order to capture the local process induced stresses and probability of dry spots or voids due to poor fiber impregnation