The Role of Donor Units in Band Gap Engineering of Donor–Acceptor Conjugated Polymers

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: unknown, P. 109033 - 109033

Published: March 1, 2025

Language: Английский

Application of PLA/GO/ZnO and PLA/GO/Cu2O as sensor

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Sept. 25, 2024

Abstract Polylactic acid modified with graphene oxide (PLA/GO) is proposed to interact ZnO through 6 different schemes. Density functional theory at B3LYP/LANL2DZ level was utilized calculate total dipole moment (TDM), HOMO/LUMO energy gap (ΔE) and map the molecular electrostatic potential (MESP). Results indicated that PLA/GO interacted O-atom forming PLA/GO/OZn composite. This composite interacts methane, hydrogen sulfide, humidity (H 2 O), carbon dioxide ethanol. The same gases were supposed further PLA/GO/Cu O. Adsorption for interaction between each calculated. Both O composites favorably H of other studied structures are generally low compared have adsorption slightly higher than has TDM values those O, indicating a more polar material. Conversely, exhibited larger ΔE PLA/GO/OZn. results both good sensing capabilities. Further insights come from analyzing calculated density states (DOS) partial (PDOS). high peak copper in its DOS PDOS spectra zinc oxygen case means available electronic associated Cu.

Language: Английский

Investigating the electronic properties of edge glycine/biopolymer/graphene quantum dots

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Sept. 20, 2024

Language: Английский