Our group is currently developing high-throughput virtual-screening software using open-source RDKit tools together with in-house physical modelling, for the automated discovery of experimentally accessible single-crystal metal-organic frameworks (MOF) that can enable efficient second-harmonic generation (SHG) and spontaneous parametric down conversion (SPDC). This computational material discovery effort expands our previous work on the design of nanoscale nonlinear waveguides for third-order quantum nonlinear optics.
Our goal is to build a large-scale computational and synthetic capacity to develop new entangled photon sources and frequency doubling devices based on high-quality MOF crystals. This is one of the main research directions of the new Millennium Institute for Research in Optics.
J. Enríquez, I. Chi-Durán, C. Manquián, F. Herrera, D. P. Singh, Controlled growth of the non-centrosymmetric Zn(3-ptz)2 and Zn(OH)(3-ptz) metal-organic frameworks, chemrxiv.7588640.v1
I. Chi-Duran, J. Enriquez, C. Manquian, W. Cañon-Mancisidor, D. Venegas-Yazigi, F. Herrera, D. P. Singh, pH-controlled assembly of 3D and 2D zinc-based metal-organic frameworks with tetrazole ligands, ACS Omega 3, 801, 2018