Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for …
This present study focuses on designing five bithienothiophene (BTTI) central core-based
small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to …
small molecules (MPA-BTTI-A1-MPA-BTTI-A5) in exploring the optoelectronic properties to …
First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules
The design of nonlinear optical (NLO) materials using conjugated molecules via different
techniques is reported in the literature to boost the use of these systems in NLO. Therefore …
techniques is reported in the literature to boost the use of these systems in NLO. Therefore …
Addition of acceptor moiety toward Quinoxaline-based conjugated framework of chromophores for highly efficient organic solar cells
The quantum contemplation of highly unsaturated D-π-A type renewed chromophores
(TQ41-TQ45) constructed on quinoxaline core-based model TQ4 are predicted to suggest …
(TQ41-TQ45) constructed on quinoxaline core-based model TQ4 are predicted to suggest …
Environmentally affable and highly efficient donor material based on cyclopentadithiophene (CPDT) framework for remarkable organic solar cells
The quantum chemical exploration of highly conjugated D-π-A type molecules based on
cyclopentadithiophene (CPDT) core is anticipated to recommend novel organic materials for …
cyclopentadithiophene (CPDT) core is anticipated to recommend novel organic materials for …
Molecular engineering of bicarbazole-based donor molecules with remarkable photovoltaic parameters for organic solar cells
Strategies for modeling π-conjugated donor molecules for photovoltaic performance in the
community of organic solar cells are well renowned in the literature. The recent study is …
community of organic solar cells are well renowned in the literature. The recent study is …
Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides
The designing of new materials having outstanding nonlinear optical (NLO) response is
much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of …
much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of …
A DFT-based design of B/N/P-co-doped oxo-triarylmethyl as a robust anode material for magnesium-ion batteries
Magnesium-ion batteries (MIBs) are emerging as a promising alternative to lithium-ion
batteries (LIBs) due to their superior safety features and cost-effectiveness. In this work …
batteries (LIBs) due to their superior safety features and cost-effectiveness. In this work …
End-capped modeling of dithienopicenocarbazole based derivatives for high-performance photovoltaic cells with optoelectronic response over 900 nm
Dithienopicenocarbazole (DTPC), as the inner core in the ADA configuration, has been
recognized for its exceptionally small energy loss, narrow energy gap, and excellent power …
recognized for its exceptionally small energy loss, narrow energy gap, and excellent power …
First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes
The geometric, electronic, linear and nonlinear (NLO) properties of pure C 6 O 6 Li 6 and
alkaline earth metals (AEM) doped C 6 O 6 Li 6 organometallics are studied through …
alkaline earth metals (AEM) doped C 6 O 6 Li 6 organometallics are studied through …
Exploring the optical properties of novel N-benzylated thiazoles based chromophores: Spectroscopic insights and computational analysis
Currently, we synthesized N-benzylated thiazole-based derivatives (2a-2 g), and then
structural confirmation was done through various spectroscopic techniques: IR, UV-Visible, 1 …
structural confirmation was done through various spectroscopic techniques: IR, UV-Visible, 1 …