Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory

Wang, Xiaopeng; Gao, Siyu; Luo, Yiqun; Liu, Xingyu; Tom, Rithwik; Zhao, Kaiji; Chang, Vincent; Marom, Noa

doi:10.1021/acs.jpcc.4c01340

Title: Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory

Journal Article · 01 May 2024 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.4c01340 · OSTI ID:2471154

^[1]; Gao, Siyu ^[2]; Luo, Yiqun ^[2]; Liu, Xingyu ^[2]; Tom, Rithwik ^[2]; Zhao, Kaiji ^[2]; Chang, Vincent ^[2];

^[2]

University of Health and Rehabilitation Sciences, Qingdao (China); Shandong University, Qingdao (China)
Carnegie Mellon University, Pittsburgh, PA (United States)

Intermolecular singlet fission (SF) is the conversion of a photogenerated singlet exciton into two triplet excitons residing on different molecules. SF has the potential to enhance the conversion efficiency of solar cells by harvesting two charge carriers from one high-energy photon, whose surplus energy would otherwise be lost to heat. The development of commercial SF-augmented modules is hindered by the limited selection of molecular crystals that exhibit intermolecular SF in the solid state. Computational exploration may accelerate the discovery of new SF materials. The GW approximation and Bethe–Salpeter equation (GW+BSE) within the framework of many-body perturbation theory is the current state-of-the-art method for calculating the excited-state properties of molecular crystals with periodic boundary conditions. In this Review, we discuss the usage of GW+BSE to assess candidate SF materials as well as its combination with low-cost physical or machine learned models in materials discovery workflows. We demonstrate three successful strategies for the discovery of new SF materials: (i) functionalization of known materials to tune their properties, (ii) finding potential polymorphs with improved crystal packing, and (iii) exploring new classes of materials. In addition, three new candidate SF materials are proposed here, which have not been published previously.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF); Natural Science Foundation of Shandong Province, China

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357

OSTI ID:: 2471154

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 19 Vol. 128; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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