DFT Study of Functionalized Benzoxazole-Based D–π–A Architectures: Influence of Ionic Fragments on Optical Properties and Their Potential in OLED and Solar Cell Devices

W4414179743 · 수집 2026-10-04 18:16:39

T10611 Organic Light-Emitting Diodes Research

CoT 라벨링

라벨링 전

PDF 파일

저장된 PDF 없음

기본 정보

DOI 제목 발행년도 저널 URL 페이지 열기 PDF URL PDF 열기 발행기관 피인용수 라이선스

추가 정보 초록

This theoretical work investigates the linear (absorption and emission) and nonlinear (first hyperpolarizability and TPA) optical properties of donor-π-acceptor (D-π-A) molecular architectures based on functionalized benzoxazoles, with potential applications in optoelectronic technologies such as OLEDs and solar cells. Four π-conjugated compounds were studied in the gas phase and in polar (methanol) and nonpolar (toluene) solvents, employing DFT with the B3LYP and CAM-B3LYP functionals and the 6-311++G(d,p) basis set, as implemented in Gaussian and Dalton. The results reveal that the chemical environment induces spectral shifts and modulates the intensity of electronic transitions. In particular, the compound 2-((4-((5-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)amino)phenyl)methyl)-1,3-benzoxazole exhibited outstanding behavior in methanol, with a significant increase in dipole moment, polarizability, and first hyperpolarizability (static and dynamic at 1064 nm), reaching a TPA cross-section close to 150 GM. These findings highlight the key role of ionic substituents in tuning the optical response of π-conjugated systems and underscore their potential as functional materials for high-performance light-emitting and energy-conversion devices.

본문 활용가능성

이력 0건

아직 편집 이력이 없습니다. 저장할 때마다 이전 내용이 여기에 백업됩니다.