Transition metal dichalcogenides (TMD) monolayers, holding potential as good sunlight absorbers, are promising materials for next-generation optoelectronic devices. They may enable ultrathin photovoltaic(PV) devices thanks to their semiconducting character. In addition, heterocombinations of AlN and GaN sheets with MoS2 monolayers have been suggested to be efficient water-splitting devices. Following these promising findings and motivated by the small lattice mismatch, we take up the idea of coupling a semiconducting WS2 TMD monolayer with a AlN monolayer in a vdW heterostructure which is, as well, promising for photo-catalysis or photo-voltaic devices. We study this heterostructure by means of first principles calculations, and we show that many-body effects change the heterostructure band alignment from type II to I, demonstrating how their inclusion is compulsory for a correct prediction of the electronic and optical properties of 2D materials.
@article{arxiv.2207.03287,
title = {Interlayer and intralayer excitons in AlN/WS$_2$ heterostructure},
author = {C. Attaccalite and M. S. Prete and M. Palummo and O. Pulci},
journal= {arXiv preprint arXiv:2207.03287},
year = {2022}
}