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arXiv · 2207.03287

Interlayer and intralayer excitons in AlN/WS$_2$ heterostructure

C. Attaccalite·M. S. Prete·M. Palummo·O. Pulci
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Abstract

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 MoS$_2$ 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 WS$_2$ 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.

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C. Attaccalite, M. S. Prete, M. Palummo, O. Pulci. 2022-07-07. Interlayer and intralayer excitons in AlN/WS$_2$ heterostructure. https://doi.org/10.3390/ma15238318

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