{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T23:05:14Z","timestamp":1791846314262,"version":"4.3.4"},"reference-count":63,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2022,11,23]],"date-time":"2022-11-23T00:00:00Z","timestamp":1669161600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"European Union Seventh Framework Program","award":["7 85219 Graphene Core2"],"award-info":[{"award-number":["7 85219 Graphene Core2"]}]},{"name":"European Union Seventh Framework Program","award":["HORIZON2020"],"award-info":[{"award-number":["HORIZON2020"]}]},{"name":"European Union Seventh Framework Program","award":["GA 823728"],"award-info":[{"award-number":["GA 823728"]}]},{"name":"European Union Seventh Framework Program","award":["G5936"],"award-info":[{"award-number":["G5936"]}]},{"name":"COST (European Cooperation in Science and Technology)","award":["7 85219 Graphene Core2"],"award-info":[{"award-number":["7 85219 Graphene Core2"]}]},{"name":"COST (European Cooperation in Science and Technology)","award":["HORIZON2020"],"award-info":[{"award-number":["HORIZON2020"]}]},{"name":"COST (European Cooperation in Science and Technology)","award":["GA 823728"],"award-info":[{"award-number":["GA 823728"]}]},{"name":"COST (European Cooperation in Science and Technology)","award":["G5936"],"award-info":[{"award-number":["G5936"]}]},{"name":"EU MSCA-RISE project DiSeTCom","award":["7 85219 Graphene Core2"],"award-info":[{"award-number":["7 85219 Graphene Core2"]}]},{"name":"EU MSCA-RISE project DiSeTCom","award":["HORIZON2020"],"award-info":[{"award-number":["HORIZON2020"]}]},{"name":"EU MSCA-RISE project DiSeTCom","award":["GA 823728"],"award-info":[{"award-number":["GA 823728"]}]},{"name":"EU MSCA-RISE project DiSeTCom","award":["G5936"],"award-info":[{"award-number":["G5936"]}]},{"name":"NATO for the ESCAPE","award":["7 85219 Graphene Core2"],"award-info":[{"award-number":["7 85219 Graphene Core2"]}]},{"name":"NATO for the ESCAPE","award":["HORIZON2020"],"award-info":[{"award-number":["HORIZON2020"]}]},{"name":"NATO for the ESCAPE","award":["GA 823728"],"award-info":[{"award-number":["GA 823728"]}]},{"name":"NATO for the ESCAPE","award":["G5936"],"award-info":[{"award-number":["G5936"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>The study of intra and interlayer excitons in 2D semiconducting vdW heterostructures is a very hot topic not only from a fundamental but also an applicative point of view. Due to their strong light\u2013matter interaction, Transition Metal Dichalcogenides (TMD) and group-III nitrides are particularly attractive in the field of opto-electronic applications such as photo-catalytic and photo-voltaic ultra-thin and flexible devices. Using first-principles ground and excited-state simulations, we investigate here the electronic and excitonic properties of a representative nitride\/TMD heterobilayer, the AlN\/WS2. We demonstrate that the band alignment is of type I, and low energy intralayer excitons are similar to those of a pristine WS2 monolayer. Further, we disentangle the role of strain and AlN dielectric screening on the electronic and optical gaps. These results, although they do not favor the possible use of AlN\/WS2 in photo-catalysis, as envisaged in the previous literature, can boost the recently started experimental studies of 2D hexagonal aluminum nitride as a good low screening substrate for TMD-based electronic and opto-electronic devices. Importantly, our work shows how the inclusion of both spin-orbit and many-body interactions is compulsory for the correct prediction of the electronic and optical properties of TMD\/nitride heterobilayers.<\/jats:p>","DOI":"10.3390\/ma15238318","type":"journal-article","created":{"date-parts":[[2022,11,24]],"date-time":"2022-11-24T03:24:09Z","timestamp":1669260249000},"page":"8318","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Interlayer and Intralayer Excitons in AlN\/WS2 Heterostructure"],"prefix":"10.3390","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7660-261X","authenticated-orcid":false,"given":"Claudio","family":"Attaccalite","sequence":"first","affiliation":[{"name":"Centre Interdisciplinaire de Nanoscience de Marseille UMR 7325 Campus de Luminy, CNRS\/Aix-Marseille Universit\u00e9, CEDEX 9, 13288 Marseille, France"},{"name":"European Theoretical Spectroscopy Facilities (ETSF)"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maria Stella","family":"Prete","sequence":"additional","affiliation":[{"name":"Dipartimento di Fisica, Universit\u00e1 di Roma Tor Vergata, and INFN, Via della Ricerca Scientifica 1, I-00133 Rome, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3097-8523","authenticated-orcid":false,"given":"Maurizia","family":"Palummo","sequence":"additional","affiliation":[{"name":"European Theoretical Spectroscopy Facilities (ETSF)"},{"name":"Dipartimento di Fisica, Universit\u00e1 di Roma Tor Vergata, and INFN, Via della Ricerca Scientifica 1, I-00133 Rome, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9725-487X","authenticated-orcid":false,"given":"Olivia","family":"Pulci","sequence":"additional","affiliation":[{"name":"European Theoretical Spectroscopy Facilities (ETSF)"},{"name":"Dipartimento di Fisica, Universit\u00e1 di Roma Tor Vergata, and INFN, Via della Ricerca Scientifica 1, I-00133 Rome, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Geim, A.K., and Novoselov, K.S. 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