Programme

P.72 -- Posters, VCTP-50

Date: Thursday, 7 August 2025

Time: 08:30 - 10:00

Study and design organic semiconductor materials with outstanding properties using New quantum computing methods

Tran Tri Nhan, Tran Nguyen Lan

VNUHCM - University Of Science,

In the field of organic light-emitting diodes (OLEDs), the recombination of charge carriers generates singlet and triplet excited states in a 1:3 ratio. Triplet states typically do not emit light due to spin-forbidden transitions, resulting in energy loss and reduced luminescence efficiency. Designing organic materials with an inverted singlet–triplet gap (INVEST) can enhance emission efficiency and device stability. However, accurately predicting these properties requires computational methods that are both highly accurate and cost-effective. In this study, we improve and apply the O2BMP2 method — a novel computational approach that incorporates two-particle correlation within a one-particle framework — to predict singlet–triplet energy gaps and assist in the design of INVEST materials. This method significantly reduces computational complexity from O(N⁵) to O(N⁴), making it suitable for large-scale materials screening. Our results contribute not only to the development of efficient simulation tools but also to new directions in designing next-generation emissive materials for OLED technologies.

Presenter: Trần Trí Nhân