Abstract
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a single material or physical property. Here we use a single first-principles methodology on the whole family of systems to investigate in depth the relationships between different physical properties, the underlying symmetry, and the composition of these materials, and observe trends. We compare to bulk counterparts to show strong interlayer effects in triclinic compounds, and relationships between these monolayer compounds become apparent. These trends can then be exploited by the materials science, nanoscience, and chemistry communities to better design devices and heterostructures for specific functionalities.
| Original language | English |
|---|---|
| Article number | 074009 |
| Journal | Physical Review Materials |
| Volume | 3 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 29 Jul 2019 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2019 American Physical Society.
Funding
The authors gratefully acknowledge funding from the Belgian Fonds National de la Recherche Scientifique FNRS under Grants No. PDR T.1077.15-1/7 (N.A.P. and M.J.V.), No. PDR T.0103.19 - ALPS (X.G. and M.J.V.), and an FRIA Grant (B.V.T.). N.A.P. would like to thank the Research Council of Norway through the Frinatek program for funding. M.J.V. and A.D. acknowledge support from ULg and from the Communauté Française de Belgique (Grant No. ARC AIMED 15/19-09). Computational resources have been provided by the Consortium des Equipements de Calcul Intensif en Fédération Wallonie Bruxelles (CECI), funded by FRS-FNRS Grant Agreement No. 2.5020.11; the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles, funded by the Walloon Region under Grant Agreement No. 1117545; and by PRACE-3IP DECI grants, on ARCHER and Salomon (ThermoSpin, ACEID, OPTOGEN, and INTERPHON 3IP Grant Agreement No. FP7 RI-312763 and 13 Grant Agreement No. 653838 of H2020).
| Funders | Funder number |
|---|---|
| Belgian Fonds National de la Recherche Scientifique FNRS | PDR T.1077.15-1/7 |
| CECI | 2.5020.11 |
| Communauté Française de Belgique | ARC AIMED 15/19-09 |
| Consortium des Equipements de Calcul Intensif en Fédération Wallonie Bruxelles | |
| Walloon Region | FP7 RI-312763, 1117545 |
| Horizon 2020 Framework Programme | |
| Seventh Framework Programme | 312763, 653838 |
| Fédération Wallonie-Bruxelles | |
| Fonds pour la Formation à la Recherche dans l’Industrie et dans l’Agriculture | |
| Norges Forskningsråd |