Reference : Searching for materials with high refractive index and wide band gap: A first-princip...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/39791
Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study
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Naccarato, Francesco [Catholic Univ Louvain, Inst Condensed Matter & Nanosci, 8 Chemin Etoiles, B-1348 Louvain La Neuve, Belgium. > > > ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit]
Ricci, Francesco [Catholic Univ Louvain, Inst Condensed Matter & Nanosci, 8 Chemin Etoiles, B-1348 Louvain La Neuve, Belgium.]
Suntivich, Jin [Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA.]
Hautier, Geoffroy [Catholic Univ Louvain, Inst Condensed Matter & Nanosci, 8 Chemin Etoiles, B-1348 Louvain La Neuve, Belgium.]
Wirtz, Ludger mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit]
Rignanese, Gian-Marco [Catholic Univ Louvain, Inst Condensed Matter & Nanosci, 8 Chemin Etoiles, B-1348 Louvain La Neuve, Belgium.]
2019
PHYSICAL REVIEW MATERIALS
Amer Physical Soc
3
4
044602-12
Yes
International
2475-9953
College Pk
[en] Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive index appearing in small gap materials and vice versa. Here, we conduct a first-principles high-throughput study on more than 4000 semiconductors (with a special focus on oxides). Our data confirm the general inverse trend between refractive index and band gap but interesting outliers are also identified. The data are then analyzed through a simple model involving two main descriptors: the average optical gap and the effective frequency. The former can be determined directly from the electronic structure of the compounds, but the latter cannot. This calls for further analysis in order to obtain a predictive model. Nonetheless, it turns out that the negative effect of a large band gap on the refractive index can be counterbalanced in two ways: (i) by limiting the difference between the direct band gap and the average optical gap which can be realized by a narrow distribution in energy of the optical transitions and (ii) by increasing the effective frequency which can be achieved through either a high number of transitions from the top of the valence band to the bottom of the conduction band or a high average probability for these transitions. Focusing on oxides, we use our data to investigate how the chemistry influences this inverse relationship and rationalize why certain classes of materials would perform better. Our findings can be used to search for new compounds in many optical applications both in the linear and nonlinear regime (waveguides, optical modulators, laser, frequency converter, etc.).
European Union [641640] ; F.R.S.-FNRS ; F.R.S.-FNRS project HTBaSE [PDR-T.1071.15] ; Walloon Region [1117545]
http://hdl.handle.net/10993/39791
10.1103/PhysRevMaterials.3.044602
The authors acknowledge X. Gonze and A. Tkatchenko for useful discussions. FN was funded by the European Union Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 641640 (EJD-FunMat). GMR is grateful to the F.R.S.-FNRS for financial support. GH, GMR and FR acknowledge the F.R.S.-FNRS project HTBaSE (contract No. PDR-T.1071.15) for financial support. We acknowledge access to various computational resources: the Tier-1 supercomputer of the Federation Wallonie-Bruxelles funded by the Walloon Region (grant agreement No. 1117545), and all the facilities provided by the Universite catholique de Louvain (CISM/UCL) and by the Consortium des Equipements de Calcul Intensif en Federation Wallonie Bruxelles (CECI).

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