Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study

Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study

Abstract In this study, the proposed method involves the confident insertion of π-spacer fragments between donor and acceptor parts of a newly designed (A1-D-A2) molecule into the reference molecule (PP2). Frontier molecular orbitals study using MPW1PW91/6-31G(d,p) level of DFT demonstrates that all...

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Bibliographic Details
Main Authors: Malik Muhammad Asif Iqbal, Muzammil Hussain, Riaz Hussain, Waqar Ashraf
Format: Article
Language:English
Published: Nature Portfolio 2025-05-01
Series:Scientific Reports
Subjects:
Acceptor
Density functional theory
Perovskite
Solar cells
Transport material
Online Access:https://doi.org/10.1038/s41598-025-87375-z
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