The discovery and design of new materials with competitive optical frequency conversion efficiencies can accelerate the development of scalable photonic quantum technologies. Metal-organic
framework (MOF) crystals without inversion symmetry have shown potential for these applications,
given their nonlinear optical properties and the combinatorial number of possibilities for MOF
self-assembly. In order to accelerate the discovery of MOF materials for quantum optical technologies, scalable computational assessment tools are needed. We develop a multi-scale methodology
to study the wavefunction of entangled photon pairs generated by selected non-centrosymmetric
MOF crystals via spontaneous parametric down-conversion (SPDC). Starting from an optimized
crystal structure, we predict the shape of the G(2) intensity correlation function for coincidence
detection of the entangled pairs, produced under conditions of collinear type-I phase matching.
The effective nonlinearities and photon pair correlation times obtained are comparable to those
available with inorganic crystal standards. Our work thus provides fundamental insights into the
structure-property relationships for entangled photon generation with metal-organic frameworks,
paving the way for the automated discovery of molecular materials for optical quantum technology

Engineering entangled photon pairs with metal-organic frameworks

LatinXChem

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.