2022
DOI: 10.48550/arxiv.2204.01576
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Donors, Acceptors, and a Bit of Aromatics: Electronic Interactions of Molecular Adsorbates on hBN and MoS$_2$ Monolayers

Giacomo Melani,
Juan Pablo Guerrero-Felipe,
Ana M. Valencia
et al.

Abstract: The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this work, we present a first-principles study based on density-functional theory inspecting the structural, energetic, and electronic properties of five molecular donors and acceptors adsorbed on freestanding hexagonal boron nitride (hBN) and molybdenum disulfide (MoS 2 ) monolayer… Show more

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