Work

Accurate prediction of the energies of the lowest excited states, S 1 , T 1 , and T 2 , of chromophores for improving solar cell applications

Year: 2025

Type: article

Abstract: , with an average error of 0.11 eV for a molecular test set following a linear fit correction based on a benchmark set. The predictive description of the excited states can be achieved only by properly incorporating effects of the dielectric medium as accomplished by the SRSH-PCM approach. The results highlight the prospect of using SRSH-PCM to uncover molecules bearing optimal properties for singlet fission or triplet-triplet annihilation upconversion applications, where the conditions addressing the energies of these states must be satisfied.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp02127h

Authors: Muhammet Erkan Köse, Roshan Khatri, Barry D. Dunietz

Institutions: Kent State University, Kocaeli Üniversitesi

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: hybrid

Funders: U.S. Department of Energy, Kent State University, Office of Science, Basic Energy Sciences