Indonesian Journal of Chemical Studies (Indones. J. Chem. Stud.)
Vol. 1 No. 1 (2022): Indones. J. Chem. Stud., June 2022

Novel Absorber Material Design Based on Thiazole Derivatives Using DFT/TD-DFT Calculation Methods for High-Performance Dye Sensitized Solar Cell

Naufan Nurrosyid (Department of Chemistry, Faculty of Military Mathematics and Natural Sciences, Republic of Indonesia Defense University, Kawasan IPSC, Sentul, Bogor 16810, Indonesia
Department of Materials Science & Engineering, Monash University, 20 Research Way, )

Mirad Fahri (Department of Chemistry, Faculty of Military Mathematics and Natural Sciences, Republic of Indonesia Defense University, Kawasan IPSC, Sentul, Bogor 16810, Indonesia)
Yusuf Bramastya Apriliyanto (Department of Chemistry, Faculty of Military Mathematics and Natural Sciences, Republic of Indonesia Defense University, Kawasan IPSC, Sentul, Bogor 16810, Indonesia)
Rahmat Basuki (Department of Chemistry, Faculty of Military Mathematics and Natural Sciences, Republic of Indonesia Defense University, Kawasan IPSC, Sentul, Bogor 16810, Indonesia)



Article Info

Publish Date
15 Jun 2022

Abstract

Thiazole derivative molecules with a low energy gap have been successfully designed using the DFT/TD-DFT calculation methods. The calculations were simulated by adding varied numbers of thiophenes (1, 2, 3, and 10) and electron donating molecules of –H, -NH2, -OCH3, and –COOH in the ethanol solvent. The best thiazole derivative was the molecule constructed using a long-conjugated bridge of 10-thiophenes, the carboxyl anchoring site, and an amine addition as the electron donating molecule with an energy gap of 1.66 eV and a strong UV-Vis absorption in the red light region (673.20 nm). These designed molecules are beneficial to be applied in the equator area such as Indonesia. Further, the profound effects of the thiophene bridge in terms of the structural and energy gaps, and the variation of electron-donating molecules affected the photonic properties have been demonstrated in this paper.

Copyrights © 2022






Journal Info

Abbrev

ijcs

Publisher

Subject

Chemistry

Description

Indonesian Journal of Chemical Studies (IJCS) is a peer-reviewed, open-access journal that publishes original research articles, review articles, as well as short communication in all areas of basic and applied chemistry. IJCS was managed & published by the Indonesian Scholar Society. This journal ...