Enhanced structural and optical performance of the novel 3-[(5-amino-1-phenyl-1H-pyrazol-4-yl)carbonyl]-1-ethyl-4-hydroxyquinolin-2(1H)-one heterojunction: experimental and DFT modeling

Author:

Ibrahim Magdy A.,Badran Al-Shimaa,Halim Shimaa Abdel,Roushdy N.,Farag A. A. M.

Abstract

AbstractThis study successfully and cost-effectively synthesized a novel compound, 3-[(5-amino-1-phenyl-1H-pyrazol-4-yl)carbonyl]-1-ethyl-4-hydroxyquinolin-2(1H)-one (APPQ, 4), which displayed significant potential for various applications and yielded promising outcomes. Theoretical electronic absorption spectra in different media were acquired using the Coulomb-attenuating approach (CAM-B3LYP) and the Corrected Linear Response Polarizable Continuum Model (CLR) PCM. Employing CAM-B3LYP with the 6-311 +  + G(d,p) level of DFT proved to be more accurate than alternative quantum chemical calculation methods, aligning well with the experimental data. Additionally, the CAM-B3LYP method using polarized split-valence 6-311 +  + G(d,p) basis sets and CLR PCM in various solvents exhibited good agreement with the observed spectra. The high stability of APPQ, validated by the computed total energy and thermodynamic parameters at the same calculation level, surpassed that of anticipated structure 3. The theoretically calculated chemical shift values (1H and 13C) and vibrational wavenumbers were strongly correlated with the experimental data. The APPQ thin films demonstrated a band gap energy of 2.3 eV through distinctive absorption edge measurement. Photoluminescence spectra exhibited characteristic emission peaks at approximately 580 nm. Current–voltage measurements on n-Si heterojunction devices with APPQ thin films revealed typical diode behavior. These APPQ-based devices showed attractive photovoltaic properties, including an open-circuit voltage of 0.62 V, a short-circuit current of 5.1 × 10–4 A/cm2, and a maximum output power of 0.247 mW/cm2. Overall, the investigated heterojunctions display appealing photophysical characteristics, encouraging advancements in photovoltaics.

Funder

Ain Shams University

Publisher

Springer Science and Business Media LLC

Subject

Electrical and Electronic Engineering,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3