Investigation of the quinoidal resonance effect towards chromophores in chloroform medium for organic solar cell applications: A DFT/ TD-DFT study

被引：0

作者：

Khan, Mashal ^{[1
,2
]}

Shafiq, Iqra ^{[1
,2
]}

Haroon, Muhammad ^{[3
]}

Munawar, Khurram Shahzad ^{[4
,5
]}

Ahamad, Tansir ^{[6
]}

Baby, Rabia ^{[7
]}

机构：

[1] Khwaja Fareed Univ Engn & Informat Technol, Inst Chem, Rahim Yar Khan 64200, Pakistan

[2] Khwaja Fareed Univ Engn & Informat Technol, Ctr Theoret & Computat Res, Rahim Yar Khan 64200, Pakistan

[3] Miami Univ, Dept Chem & Biochem, Oxford, OH USA

[4] Univ Sargodha, Inst Chem, Sargodha 40100, Pakistan

[5] Univ Mianwali, Dept Chem, Mianwali 42200, Pakistan

[6] King Saud Univ, Coll Sci, Dept Chem, Riyadh 11451, Saudi Arabia

[7] Sukkur IBA Univ, Dept Educ, Sukkur 65200, Pakistan

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2025年 / 1248卷

关键词：

A-It-A; Quinoidal chromophores; DFT; Photovoltaic properties; FMOs; Charge transfer; PHOTOVOLTAIC PERFORMANCE; DESIGN RULES; ACCEPTORS; OLIGOTHIOPHENES; SUBSTITUTION; AROMATICITY; EFFICIENCY; POLYMERS; UNIT;

D O I：

10.1016/j.comptc.2025.115217

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Unfused quinoidal It-spacers were utilized to assess their impact on the optoelectronic and photovoltaic properties. The M06/6-311G(d,p) level was applied to investigate these properties of designed derivatives. All the proposed molecules showed narrow band gaps (1.47 to 2.25 eV) and wide absorption spectra (666.08-960.07 nm). Significant amount of charge transfer from the central core towards terminal acceptors was indicated by the TDM and hole-electron maps. Lower values of binding energy (0.18-0.37 eV) showed higher exciton dissociation rate in derivatives. The compound (IND5) showed the most favorable properties among all derivatives i.e., least band gap (1.47 eV), highest bathochromic shift (960.08 nm) and minimal binding energy (0.18 eV). From the photovoltaic insight, the derivatives showed significant values of Voc (1.11-1.79 V), PCE (15.33-25.15 %) and FF (0.76-0.96). Our study reveals profound insights into the design principles of optimizing the performance of organic solar cell applications based on quinoidal It - conjugated compounds.

引用

页数：15

共 82 条

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