Understanding the Correlation Between Structure and Entangled Photon Pair Properties with Metal–Organic Frameworks

Raj, Sanoj; Fritz, Rubén A.; Herrera, Felipe; Colón, Yamil J.

doi:10.1021/acs.jpcc.3c00355

Cited by 2 publications

(2 citation statements)

References 48 publications

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“…The TOLINTEG and SHRINK points sampling were also done to check the energy convergence. Also, the same DFT method was used in previous works for optical measurement of MIRO-101 single crystal [41] and to study the affect of arrangement of ligands and temperature on entangled photon pair properties [43].…”

Section: Methodsmentioning

confidence: 99%

“…In previous work, we developed a multi-scale methodology to compute entangled photon pair properties for uniaxial MOF crystals [16]. We have also shown that the types of ligand and their arrangement can significantly affect the entangled photon pair properties [43]. In this work, we extend our methodology to take into account the calculation of d eff for biaxial crystals with appropriate phase matching condition, GVM, spectral acceptance bandwidth, photon correlation (G (2) ) function and counting rate of entangled photon pairs for the collinear type-I degenerate SPDC.…”

Section: Introductionmentioning

confidence: 99%

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First-principles screening of metal–organic frameworks for entangled photon pair generation

Raj,

Paiva,

Fritz

et al. 2024

Mater. Quantum. Technol.

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The transmission of strong laser light in nonlinear optical materials can generate output photons sources that carry quantum entanglement in multiple degrees of freedom, making this process a fundamentally important tool in optical quantum technology. However, the availability of efficient optical crystals for entangled light generation is severely limited in terms of diversity, thus reducing the prospects for the implementation of next-generation protocols in quantum sensing, communication and computing. To overcome this, we developed and implemented a multi-scale first-principles modeling technique for the computational discovery of novel nonlinear optical devices based on metal-organic framework (MOF) materials that can efficiently generate entangled light via spontaneous parametric down-conversion(SPDC). Using collinear degenerate type-I SPDC as a case study, we computationally screen a database of 114,373 synthesized MOF materials to establish correlations between the structure and chemical composition of MOFs with the brightness and coherence properties of entangled photon pairs. We identify a subset of 49 non-centrosymmetric mono-ligand MOF crystals with high chemical and optical stability that produce entangled photon pairs with intrinsic G(2) correlation times τc ∼ 10 − 30 fs and pair generation rates in the range 104 − 108 s−1mW−1mm−1 at 1064 nm. Conditions for optimal type-I phase matching are given for each MOF and relationships between pair brightness, crystal band gap and optical birefringence are discussed. Correlations between the optical properties of crystals and their constituent molecular ligands are also given. Our work paves the way for the computational design of MOF-based devices for optical quantum technology.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-principles screening of metal–organic frameworks for entangled photon pair generation

Raj,

Paiva,

Fritz

et al. 2024

Mater. Quantum. Technol.

Self Cite

View full text Add to dashboard Cite

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Efficient generation of polarization-entangled photons in metal-organic framework waveguides

Paiva,

Fritz,

Raj

et al. 2024

Opt. Express

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Parametric nonlinear optical processes are instrumental in optical quantum technology for generating entangled light. However, the range of materials conventionally used for producing entangled photons is limited. Metal-organic frameworks (MOFs) have emerged as a novel class of optical materials with customizable nonlinear properties and proven chemical and optical stability. The large number of combinations of metal atoms and organic ligand from which bulk MOF crystals are known to form, facilitates the search of promising candidates for nonlinear optics. To accelerate the discovery of next-generation quantum light sources, we employ a multi-scale modeling approach to study phase-matching conditions for collinear degenerate type-II spontaneous parametric down conversion (SPDC) with MOF-based one dimensional waveguides. Using periodic-density-functional theory calculations to compute the nonlinear optical properties of selected zinc-based MOF crystals, we predict polarization-entangled pair generation rates of order 104 − 107 s−1mW−1 at 1064 nm for 10 mm crystals, improving the brightness of industry materials such as PPKTP and BBO in some cases. This work underscores the great potential of MOF single crystals as entangled light sources for applications in quantum communication and sensing.

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Understanding the Correlation Between Structure and Entangled Photon Pair Properties with Metal–Organic Frameworks

Cited by 2 publications

References 48 publications

First-principles screening of metal–organic frameworks for entangled photon pair generation

First-principles screening of metal–organic frameworks for entangled photon pair generation

Efficient generation of polarization-entangled photons in metal-organic framework waveguides

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