The discovery and design of novel materials with competitive optical frequency conversion efficiencies can accelerate scalable photonic quantum technologies development. Metal-organic frameworks (MOF) are promising materials for quantum optics, given the combinatorial number of possibilities in the fabrication of MOFs with large nonlinearities.<br/>Scalable and reliable computational assessment tools are necessary to enable the discovery of MOFs for quantum technologies applications. We develop a multi-scale method to study the wavefunction of entangled photon pairs generated by selected non-centrosymmetric MOF crystals via spontaneous parametric down-conversion. Starting from a crystal structure of the MOFs, we predict the shape of the intensity correlation function for coincidence detection of energy-time entangled photon pairs. The predicted optical nonlinearities and pair correlation times are comparable to inorganic crystal standards such as KDP. Thus, our work paves the way for future automated computational discovery of molecular materials for optical quantum technology.

Engineering entangled photon pairs with metal-organic framework materials

ACS Spring Meeting 2021

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