Exploring excited states using time dependent density functional theory and density-based indexes

C Adamo, T Le Bahers, M Savarese… - Coordination Chemistry …, 2015 - Elsevier
The recent advances in the development and application of density-based indexes for the
description of the nature and the quantification of the extent of charge transfer associated …

Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes

SO Afolabi, B Semire, OK Akiode, MA Idowu - Theoretical Chemistry …, 2022 - Springer
Meeting the requirements and developments of modern society will be unachievable without
a sustainable source of energy. However, dye sensitized solar cell (DSSC) has been found …

Enhanced photoelectric and photocatalysis performances of quinacridone derivatives by forming D-π-AA structure

D Zhao, RM Saputra, P Song, Y Yang, F Ma, Y Li - Solar Energy, 2020 - Elsevier
Five D-π-AA type of heterocyclic polycyclic aromatic hydrocarbons (hetero-PAHs) organic
molecules with quinacridone (QA) derivatives as the core bridge connected with different …

A DFT/TDDFT investigation on the efficiency of novel dyes with ortho-fluorophenyl units (A1) and incorporating benzotriazole/benzothiadiazole/phthalimide units (A2) …

NA Wazzan - Journal of Computational Electronics, 2019 - Springer
Novel derivatives of OD1 with D–A2–π–A1 configuration have been designed. The
calculated geometrical parameters and optoelectronic properties are compared with those of …

Theoretical study of the effect of π-bridge on optical and electronic properties of carbazole-based sensitizers for DSSCs

T Delgado-Montiel, J Baldenebro-López, R Soto-Rojo… - Molecules, 2020 - mdpi.com
Eight novel metal-free organic sensitizers were proposed for dye-sensitized solar cells
(DSSCs), theoretically calculated and studied via density functional theory with D-π-A …

What makes hydroxamate a promising anchoring group in dye-sensitized solar cells? Insights from theoretical investigation

W Li, LGC Rego, FQ Bai, J Wang, R Jia… - The journal of …, 2014 - ACS Publications
We report, from a theoretical point of view, the first comparative study between the highly
water-stable hydroxamate and the widely used carboxylate, in addition to the robust …

Molecular design and theoretical investigation of new metal-free heteroaromatic dyes with D-π-A architecture as photosensitizers for DSSC application

P Naik, R Su, MR Elmorsy, DD Babu, A El-Shafei… - … of Photochemistry and …, 2017 - Elsevier
Herein, we report design, synthesis and photovoltaic performance of four new metal-free
heteroaromatic dyes (P 1-4) with D-π-A architecture carrying electron donating carbazole …

Efficient tuning of benzocarbazole based small donor molecules with D-π-A-π-D configuration for high-efficiency solar cells via π-bridge manipulation: A DFT/TD-DFT …

H Etabti, A Fitri, AT Benjelloun, M Benzakour… - Computational and …, 2022 - Elsevier
Nine new donor molecules BCi (i= 1–9) of type D-π-A-π-D are explored to study their
application to improve the efficiency of OSCs. These designed molecules contain a central …

A combined spectroscopic and TDDFT study of natural dyes extracted from fruit peels of Citrus reticulata and Musa acuminata for dye-sensitized solar cells

EC Prima, NN Hidayat, B Yuliarto… - Spectrochimica Acta Part …, 2017 - Elsevier
This study reports the novel spectroscopic investigations and enhanced the electron
transfers of Citrus reticulata and Musa acuminata fruit peels as the photosensitizers for the …

Screening and design of high-performance indoline-based dyes for DSSCs

Y Li, Y Li, P Song, F Ma, J Liang, M Sun - RSC advances, 2017 - pubs.rsc.org
The molecular structures and photophysical properties of three D–A–π–A dyes (WS-2, WS-
92 and WS-95) were calculated based on density functional theory (DFT) and time …