Multi-scale modeling of entangled photon generation with metal-organic framework materials

The design of new materials for entangled photon pair generation with high efficiency can accelerate the development of quantum optical technologies such as quantum communication and photonic quantum computing. Metal-organic frameworks (MOF) have emerged as suitable candidates for building tailor-designed optical crystals that can be used for the generation of entangled photon pairs via spontaneous parametric down-conversion (SPDC) with tunable phase matching [1]. We develop a multi-scale computational workflow for estimating the generation efficiency and coherence properties of entangled photon pairs produced via type-I and type-II SPDC in nonlinear MOF crystals, and compare with other noncentrosymmetric optical crystals using in the quantum industry [2]. For a MOF waveguide geometry pumped by focused Gaussian pump beams, we compute two-photon correlation correlation spectrum and entangled pair production rates for a set of experimentally-relevent zinc-tetrazole MOFs. We predict entangled photon properties and brigthness that are comparable or better than beta-barium borate (BBO). Our work provides the methodological grounds for developing large-scale screening tools for the discovery of MOF materials for optical quantum technology.