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

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

Perturbation gamma dans un dosimetre neutronique a diodes

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