Predictions of photophysical properties of phosphorescent platinum(II) complexes based on ensemble machine learning approach

• URL: http://arxiv.org/abs/2301.05639v1
• Date: Sun, 8 Jan 2023 04:54:33 GMT
• Title: Predictions of photophysical properties of phosphorescent platinum(II) complexes based on ensemble machine learning approach
• Authors: Shuai Wang (1), ChiYung Yam (2,3), Shuguang Chen (1,2), Lihong Hu (4), Liping Li (2), Faan-Fung Hung (1,2), Jiaqi Fan (2), Chi-Ming Che (1,2), and GuanHua Chen (1,2) ((1) Department of Chemistry, The University of Hong Kong, Pokfulam, Hong Kong SAR, China (2) Hong Kong Quantum AI Lab Limited, Pak Shek Kok, Hong Kong SAR, China (3) Shenzhen Institute for Advanced Study, University of Electronic Science and Technology of China, Shenzhen, 518000, China (4) School of Information Science and Technology, Northeast Normal University, Changchun, 130117, China)
• Abstract summary: Phosphorescent metal complexes have been under intense investigations as emissive dopants for energy efficient organic light emitting diodes (OLEDs) To render their practical applications as OLED emitters, it is in great need to develop Pt(II) complexes with high radiative decay rate constant ($k_r$) and photoluminescence (PL) quantum yield. Here, we develop a general protocol for accurate predictions of emission wavelength, radiative decay rate constant, and PL quantum yield for phosphorescent Pt(II) emitters.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Phosphorescent metal complexes have been under intense investigations as emissive dopants for energy efficient organic light emitting diodes (OLEDs). Among them, cyclometalated Pt(II) complexes are widespread triplet emitters with color-tunable emissions. To render their practical applications as OLED emitters, it is in great need to develop Pt(II) complexes with high radiative decay rate constant ($k_r$) and photoluminescence (PL) quantum yield. Thus, an efficient and accurate prediction tool is highly desirable. Here, we develop a general protocol for accurate predictions of emission wavelength, radiative decay rate constant, and PL quantum yield for phosphorescent Pt(II) emitters based on the combination of first-principles quantum mechanical method, machine learning (ML) and experimental calibration. A new dataset concerning phosphorescent Pt(II) emitters is constructed, with more than two hundred samples collected from the literature. Features containing pertinent electronic properties of the complexes are chosen. Our results demonstrate that ensemble learning models combined with stacking-based approaches exhibit the best performance, where the values of squared correlation coefficients ($R^2$), mean absolute error (MAE), and root mean square error (RMSE) are 0.96, 7.21 nm and 13.00 nm for emission wavelength prediction, and 0.81, 0.11 and 0.15 for PL quantum yield prediction. For radiative decay rate constant ($k_r$), the obtained value of $R^2$ is 0.67 while MAE and RMSE are 0.21 and 0.25 (both in log scale), respectively. The accuracy of the protocol is further confirmed using 24 recently reported Pt(II) complexes, which demonstrates its reliability for a broad palette of Pt(II) emitters.We expect this protocol will become a valuable tool, accelerating the rational design of novel OLED materials with desired properties.

Related papers

• A framework for extracting the rates of photophysical processes from biexponentially decaying photon emission data [0.0]
  We develop a model that includes trapping and release of carriers by optically inactive states. The model also allows determination of likelihood intervals for all the transition rates involved in the emission dynamics. We demonstrate the value of this model by applying it to time resolved photoluminescence measurements of CdSeTe/CdS heterostructures.
  arXiv  Detail & Related papers  (2024-08-22T08:14:51Z)
• Site-Controlled Purcell-Induced Bright Single Photon Emitters in Hexagonal Boron Nitride [62.170141783047974]
  Single photon emitters hosted in hexagonal boron nitride (hBN) are essential building blocks for quantum photonic technologies that operate at room temperature. We experimentally demonstrate large-area arrays of plasmonic nanoresonators for Purcell-induced site-controlled SPEs. Our results offer arrays of bright, heterogeneously integrated quantum light sources, paving the way for robust and scalable quantum information systems.
  arXiv  Detail & Related papers  (2024-05-03T23:02:30Z)
• Design and simulation of a transmon qubit chip for Axion detection [103.69390312201169]
  Device based on superconducting qubits has been successfully applied in detecting few-GHz single photons via Quantum Non-Demolition measurement (QND) In this study, we present Qub-IT's status towards the realization of its first superconducting qubit device.
  arXiv  Detail & Related papers  (2023-10-08T17:11:42Z)
• On-demand indistinguishable and entangled photons using tailored cavity designs [0.0]
  We focus on the generation of pairs of photons with high degrees of polarization entanglement and simultaneously high indistinguishability. We demonstrate that a suitably tailored circular Bragg reflector fulfills the requirements of sufficient selective Purcell enhancement. We report non-trivial dependencies on system parameters and use the predictive power of our combined theoretical approach to determine the optimal range of Purcell enhancement.
  arXiv  Detail & Related papers  (2023-03-24T09:26:03Z)
• Photonic Quantum Computing For Polymer Classification [62.997667081978825]
  Two polymer classes visual (VIS) and near-infrared (NIR) are defined based on the size of the polymer gaps. We present a hybrid classical-quantum approach to the binary classification of polymer structures.
  arXiv  Detail & Related papers  (2022-11-22T11:59:52Z)
• Low-cost machine learning approach to the prediction of transition metal phosphor excited state properties [0.4306143768014156]
  Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. We leverage low-cost machine learning (ML) models to predict the excited state properties of iridium complexes.
  arXiv  Detail & Related papers  (2022-09-18T16:24:07Z)
• Temperature insensitive type II quasi-phasematched spontaneous parametric downconversion [62.997667081978825]
  The temperature dependence of the refractive indices of potassium titanyl phosphate (KTP) are shown to enable quasi-phasematched type II spontaneous parametric downconversion. We demonstrate the effect experimentally, observing temperature-insensitive degenerate emission at 1326nm, within the telecommunications O band. This result has practical applications in the development of entangled photon sources for resource-constrained environments.
  arXiv  Detail & Related papers  (2020-12-09T16:14:15Z)
• Atom-light entanglement for precise field sensing in the optical domain [0.0]
  We report a protocol that takes advantage of the strong and collective atom-light interactions in cavity QED systems for precise electric field sensing in the optical domain. We show that it can provide between $10$-$20$dB of metro gain over the standard quantum limit in current cavity QED experiments operating with long-lived alkaline-earth atoms.
  arXiv  Detail & Related papers  (2020-10-06T21:27:47Z)
• Theory of Microwave-Optical Conversion Using Rare-Earth Ion Dopants [0.0]
  We develop a theoretical description of a device for coherent conversion of microwave to optical photons. Dopant ions in a crystal are used as three-level systems, and interact with the fields inside overlapping microwave and optical cavities. We develop a model for the cavity fields interacting with an ensemble of ions, and model the ions using an open quantum systems approach.
  arXiv  Detail & Related papers  (2020-08-25T06:02:23Z)
• Near-ideal spontaneous photon sources in silicon quantum photonics [55.41644538483948]
  Integrated photonics is a robust platform for quantum information processing. Sources of single photons that are highly indistinguishable and pure, that are either near-deterministic or heralded with high efficiency, have been elusive. Here, we demonstrate on-chip photon sources that simultaneously meet each of these requirements.
  arXiv  Detail & Related papers  (2020-05-19T16:46:44Z)
• On-demand indistinguishable single photons from an efficient and pure source based on a Rydberg ensemble [48.879585399382435]
  Single photons coupled to atomic systems have shown to be a promising platform for developing quantum technologies. Yet a bright on-demand, highly pure and highly indistinguishable single-photon source compatible with atomic platforms is lacking. In this work, we demonstrate such a source based on a strongly interacting Rydberg system.
  arXiv  Detail & Related papers  (2020-03-04T17:16:56Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.